N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 600893
• Molecular Formular: C30H32N4O6S
• Molecular Mass: 576.66328
• Monoisotopic Mass: 576.20425576
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1csc(n1)C)CC1COc3c(O1)cccc3)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C30H32N4O6S/c1-19-31-23(18-41-19)30(35)34(16-21-17-39-25-6-4-5-7-26(25)40-21)15-20-14-22-24(36-2)8-9-27(37-3)28(22)32-29(20)33-10-12-38-13-11-33/h4-9,14,18,21H,10-13,15-17H2,1-3H3
• InChIKey: KXUJSACXPODVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.8428159
• LogD (pH = 7.4): 3.8640747
• Log P: 3.8643527
• Molar Refractivity: 154.2004 cm^3
• Polarizability: 60.033978 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 5.25
• LOG S: -5.08
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 6