3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 784661
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)Cc1ccncc1C
• InChI: InChI=1S/C24H24N2O3/c1-17-14-25-11-10-20(17)15-26(2)24(27)13-21(18-6-4-3-5-7-18)19-8-9-22-23(12-19)29-16-28-22/h3-12,14,21H,13,15-16H2,1-2H3
• InChIKey: KEWDPIKOBAZLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-3-phenylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.484651
• LogD (pH = 7.4): 3.7548943
• Log P: 3.7602508
• 摩尔折射率: 111.4896 cm^3
• 极化性: 43.256466 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: 3.02
• LOG S: -3.62
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6