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

• ChemBase编号: 540069
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N(Cc1csc(n1)C)C)OC
• InChI: InChI=1S/C28H30N4O3S/c1-18-29-22(17-36-18)16-31(2)27-21(12-19-8-11-25(35-4)14-26(19)30-27)15-32(23-9-10-23)28(33)20-6-5-7-24(13-20)34-3/h5-8,11-14,17,23H,9-10,15-16H2,1-4H3
• InChIKey: XWJYGLNUNHTKIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1031175
• LogD (pH = 7.4): 4.582263
• Log P: 4.593892
• 摩尔折射率: 142.0829 cm^3
• 极化性: 54.974392 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.27
• LOG S: -4.95
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7