N-[(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylsulfanyl)quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase ID: 454871
• Molecular Formular: C27H30N4O3S2
• Molecular Mass: 522.6821
• Monoisotopic Mass: 522.17593284
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(Cc1nc(sc1)C)C)CN(C(=O)c1occc1)CC1OCCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)CC1CCCO1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C27H30N4O3S2/c1-18-28-21(17-36-18)15-30(2)26-20(12-19-8-9-23(35-3)13-24(19)29-26)14-31(16-22-6-4-10-33-22)27(32)25-7-5-11-34-25/h5,7-9,11-13,17,22H,4,6,10,14-16H2,1-3H3
• InChIKey: JGMZGHXWQVPHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylsulfanyl)quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylsulfanyl)quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• Synonyms: N-{[2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4152794
• LogD (pH = 7.4): 4.54872
• Log P: 4.5507226
• Molar Refractivity: 145.3498 cm^3
• Polarizability: 56.077274 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.87
• LOG S: -5.1
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8