N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide

• ChemBase编号: 723834
• 分子式: C27H30ClN5O2
• 平均质量: 492.0124
• 单一同位素质量: 491.20880291
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)ccc(c2)C)c1cc(Cl)ccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)Cn1nc(nc1C)C)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C27H30ClN5O2/c1-18-9-10-21-14-23(27(30-25(21)13-18)22-7-5-8-24(28)15-22)16-32(11-6-12-35-4)26(34)17-33-20(3)29-19(2)31-33/h5,7-10,13-15H,6,11-12,16-17H2,1-4H3
• InChIKey: AADWRPZLXYCASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-2-(dimethyl-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.536295
• LogD (pH = 7.4): 4.538678
• Log P: 4.5387087
• 摩尔折射率: 149.9538 cm^3
• 极化性: 55.35565 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.94
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8