N'-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)butanediamide

• ChemBase编号: 423525
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CCC(=O)N(C)C)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O4/c1-23(2)20(25)10-11-21(26)24(15-17-7-5-6-12-22-17)14-16-8-9-18(27-3)19(13-16)28-4/h5-9,12-13H,10-11,14-15H2,1-4H3
• InChIKey: INLOSYXFTYPUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8620669
• LogD (pH = 7.4): 0.8795119
• Log P: 0.8797392
• 摩尔折射率: 106.2407 cm^3
• 极化性: 41.213726 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.03
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7