N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 323367
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CCc1ccccc1OC)Cc1ccccn1
• InChI: InChI=1S/C25H28N2O4/c1-29-22-10-5-4-8-20(22)12-14-25(28)27(18-21-9-6-7-15-26-21)17-19-11-13-23(30-2)24(16-19)31-3/h4-11,13,15-16H,12,14,17-18H2,1-3H3
• InChIKey: PCPMVINSOJQWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-(3,4-dimethoxybenzyl)-3-(2-methoxyphenyl)-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5180318
• LogD (pH = 7.4): 3.535477
• Log P: 3.5357041
• 摩尔折射率: 119.5179 cm^3
• 极化性: 46.581005 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.32
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7