N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 486556
• 分子式: C31H28ClN5O4
• 平均质量: 570.03812
• 单一同位素质量: 569.18298208
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1c(OC)cccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(C(=O)Cn1nc(nc1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H28ClN5O4/c1-19-33-20(2)37(35-19)17-30(38)36(15-21-8-11-28-29(12-21)41-18-40-28)16-23-13-22-9-10-24(32)14-26(22)34-31(23)25-6-4-5-7-27(25)39-3/h4-14H,15-18H2,1-3H3
• InChIKey: WGMBGGWCMINBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-(dimethyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.3008413
• LogD (pH = 7.4): 5.301756
• Log P: 5.301768
• 摩尔折射率: 165.8464 cm^3
• 极化性: 61.942192 Å^3
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.39
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 7