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

• ChemBase编号: 408303
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N(C(=O)CC)(Cc1cnccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC(=O)N(Cc1cccnc1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H22N2O3/c1-4-18(21)20(13-15-6-5-9-19-11-15)12-14-7-8-16(22-2)17(10-14)23-3/h5-11H,4,12-13H2,1-3H3
• InChIKey: LIWILDCKZVOTPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9612687
• LogD (pH = 7.4): 2.0325215
• Log P: 2.033531
• 摩尔折射率: 88.8809 cm^3
• 极化性: 34.46823 Å^3
• 极化表面积: 51.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.85
• 极化表面积: 51.66 Å^2