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

• ChemBase编号: 672285
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)C1CCCCC1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCCC1)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C27H34N4O2S/c1-18-28-22(17-34-18)16-30(2)26-21(13-20-9-12-24(33-3)14-25(20)29-26)15-31(23-10-11-23)27(32)19-7-5-4-6-8-19/h9,12-14,17,19,23H,4-8,10-11,15-16H2,1-3H3
• InChIKey: LQHQPEWMCGGHKC-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]cyclohexanecarboxamide
• IUPAC传统名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]cyclohexanecarboxamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.520065
• LogD (pH = 7.4): 4.99926
• Log P: 5.010891
• 摩尔折射率: 136.1514 cm^3
• 极化性: 53.402744 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7