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

• ChemBase编号: 716710
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)c1cocc1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cocc1)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C25H26N4O3S/c1-16-26-20(15-33-16)13-28(2)24-19(10-17-4-7-22(31-3)11-23(17)27-24)12-29(21-5-6-21)25(30)18-8-9-32-14-18/h4,7-11,14-15,21H,5-6,12-13H2,1-3H3
• InChIKey: ZNFLLTNHGRGUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]furan-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]furan-3-carboxamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4010344
• LogD (pH = 7.4): 3.88018
• Log P: 3.8918087
• 摩尔折射率: 128.1331 cm^3
• 极化性: 49.331127 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.94
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7