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

• ChemBase编号: 388162
• 分子式: C29H32N4O4S
• 平均质量: 532.65378
• 单一同位素质量: 532.21442652
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(Cc1c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1OC)OC)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C29H32N4O4S/c1-18-30-21(17-38-18)16-32(2)28-20(13-19-9-12-23(35-3)14-25(19)31-28)15-33(22-10-11-22)29(34)24-7-6-8-26(36-4)27(24)37-5/h6-9,12-14,17,22H,10-11,15-16H2,1-5H3
• InChIKey: XKVPFBQIYFNGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,3-dimethoxy-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-2,3-dimethoxy-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]benzamide
• 别名: N-cyclopropyl-2,3-dimethoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9454463
• LogD (pH = 7.4): 4.4245915
• Log P: 4.4362206
• 摩尔折射率: 148.5461 cm^3
• 极化性: 57.498627 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.23
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7