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

• ChemBase编号: 505489
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(C(CC(=O)NCc2c(cncc2)C)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1ccncc1C
• InChI: InChI=1S/C23H22N2O3/c1-16-13-24-10-9-19(16)14-25-23(26)12-20(17-5-3-2-4-6-17)18-7-8-21-22(11-18)28-15-27-21/h2-11,13,20H,12,14-15H2,1H3,(H,25,26)
• InChIKey: AOVDKBPTJBFFDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.260832
• LogD (pH = 7.4): 3.5312142
• Log P: 3.5365748
• 摩尔折射率: 106.5929 cm^3
• 极化性: 41.41358 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 3.0
• LOG S: -4.75
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6