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

• ChemBase编号: 723530
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N(C(=O)CC)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H22N2O3/c1-4-18(21)20(13-15-7-5-6-10-19-15)12-14-8-9-16(22-2)17(11-14)23-3/h5-11H,4,12-13H2,1-3H3
• InChIKey: OHBSJLQINJEDPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0973306
• LogD (pH = 7.4): 2.1147754
• Log P: 2.1150029
• 摩尔折射率: 88.3587 cm^3
• 极化性: 34.46908 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.13
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4