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

• ChemBase编号: 329873
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c([nH]cc1C)CN(C(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-12-23-21(24-15)13-25(2)22(26)11-18(16-6-4-3-5-7-16)17-8-9-19-20(10-17)28-14-27-19/h3-10,12,18H,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: PZTJHFALBYHKAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9220829
• LogD (pH = 7.4): 2.5313528
• Log P: 2.5505686
• 摩尔折射率: 105.4786 cm^3
• 极化性: 40.969982 Å^3
• 极化表面积: 67.45 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: 2.16
• LOG S: -4.25
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6