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

• ChemBase编号: 393904
• 分子式: C32H31N5O3
• 平均质量: 533.62024
• 单一同位素质量: 533.24268988
• SMILES: n1(nc(nc1C)C)CC(=O)N(Cc1c(nc2c(c1)ccc(c2)C)c1cc(ccc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(C)ccc2cc1CN(C(=O)Cn1nc(nc1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H31N5O3/c1-20-6-5-7-26(12-20)32-27(15-25-10-8-21(2)13-28(25)34-32)17-36(31(38)18-37-23(4)33-22(3)35-37)16-24-9-11-29-30(14-24)40-19-39-29/h5-15H,16-19H2,1-4H3
• InChIKey: GWDRLYHELIVWQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.9207125
• LogD (pH = 7.4): 5.9331174
• Log P: 5.9332776
• 摩尔折射率: 164.6608 cm^3
• 极化性: 61.115177 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.87
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7