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

• ChemBase编号: 852018
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(Cc1nc(sc1)C)C)CN(C(=O)C(CC)CC)C1CC1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N(Cc1csc(n1)C)C)OC)CC
• InChI: InChI=1S/C26H34N4O2S/c1-6-18(7-2)26(31)30(22-9-10-22)14-20-12-19-8-11-23(32-5)13-24(19)28-25(20)29(4)15-21-16-33-17(3)27-21/h8,11-13,16,18,22H,6-7,9-10,14-15H2,1-5H3
• InChIKey: OFFKAWRWXCDOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5392227
• LogD (pH = 7.4): 5.0184174
• Log P: 5.0300484
• 摩尔折射率: 133.3526 cm^3
• 极化性: 52.290417 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 5.11
• LOG S: -4.53
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7