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

• ChemBase编号: 639192
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)C)C
• InChI: InChI=1S/C21H26N2O3/c1-22(2)11-12-23(3)21(24)14-18(16-7-5-4-6-8-16)17-9-10-19-20(13-17)26-15-25-19/h4-10,13,18H,11-12,14-15H2,1-3H3
• InChIKey: AZVPYRMBMKVPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09639935
• LogD (pH = 7.4): 1.6588408
• Log P: 2.7586734
• 摩尔折射率: 102.0118 cm^3
• 极化性: 39.850094 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6