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

• ChemBase编号: 415294
• 分子式: C27H27FN4O2S
• 平均质量: 490.5922832
• 单一同位素质量: 490.18387534
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)c1c(F)cccc1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccccc1F)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C27H27FN4O2S/c1-17-29-20(16-35-17)15-31(2)26-19(12-18-8-11-22(34-3)13-25(18)30-26)14-32(21-9-10-21)27(33)23-6-4-5-7-24(23)28/h4-8,11-13,16,21H,9-10,14-15H2,1-3H3
• InChIKey: RQMRIJBJKDRMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-fluoro-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-fluoro-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]benzamide
• 别名: N-cyclopropyl-2-fluoro-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4034905
• LogD (pH = 7.4): 4.882636
• Log P: 4.894265
• 摩尔折射率: 135.8361 cm^3
• 极化性: 52.11457 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.27
• LOG S: -5.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7