3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 408202
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H22N2O3/c1-25(15-17-6-5-11-24-14-17)23(26)13-20(18-7-3-2-4-8-18)19-9-10-21-22(12-19)28-16-27-21/h2-12,14,20H,13,15-16H2,1H3
• InChIKey: RBCSXIUZXSZYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1745439
• LogD (pH = 7.4): 3.2458198
• Log P: 3.2468295
• 摩尔折射率: 106.4484 cm^3
• 极化性: 41.490856 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.43
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6