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

• ChemBase编号: 550367
• 分子式: C26H28N4O2S2
• 平均质量: 492.65612
• 单一同位素质量: 492.16536816
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)Cc1cscc1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1cscc1)C1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C26H28N4O2S2/c1-17-27-21(16-34-17)14-29(2)26-20(11-19-4-7-23(32-3)12-24(19)28-26)13-30(22-5-6-22)25(31)10-18-8-9-33-15-18/h4,7-9,11-12,15-16,22H,5-6,10,13-14H2,1-3H3
• InChIKey: WPBAIAZDGBHQEB-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]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}quinolin-3-yl)methyl]-2-(thiophen-3-yl)acetamide
• 别名: N-cyclopropyl-N-[(7-methoxy-2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-3-quinolinyl)methyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0213456
• LogD (pH = 7.4): 4.50054
• Log P: 4.5121703
• 摩尔折射率: 136.7769 cm^3
• 极化性: 53.16506 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8