N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 333598
• 分子式: C29H28N2O3
• 平均质量: 452.54422
• 单一同位素质量: 452.20999277
• SMILES: N(C(=O)c1ccc(c2ccc(cc2)C)cc1)(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1ccc(cc1)c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C29H28N2O3/c1-21-4-7-24(8-5-21)25-9-11-26(12-10-25)29(32)31(19-22-14-16-30-17-15-22)20-23-6-13-27(33-2)28(18-23)34-3/h4-18H,19-20H2,1-3H3
• InChIKey: YMBBORZCLUVQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-4'-methyl-N-(4-pyridinylmethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.238219
• LogD (pH = 7.4): 5.3461967
• Log P: 5.3478165
• 摩尔折射率: 135.1019 cm^3
• 极化性: 52.9201 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.98
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6