N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 583336
• Molecular Formular: C29H30N4O4S2
• Molecular Mass: 562.7029
• Monoisotopic Mass: 562.17084746
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)N1CCOCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C29H30N4O4S2/c1-19-30-25(18-39-19)29(34)33(16-22-17-36-26-5-3-4-6-27(26)37-22)15-21-13-20-7-8-23(38-2)14-24(20)31-28(21)32-9-11-35-12-10-32/h3-8,13-14,18,22H,9-12,15-17H2,1-2H3
• InChIKey: QNTKAUAUZSSMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.6777678
• LogD (pH = 7.4): 4.805997
• Log P: 4.8079123
• Molar Refractivity: 154.0329 cm^3
• Polarizability: 59.852085 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.23
• LOG S: -6.02
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 6