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

• ChemBase编号: 405414
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c(ncc1)C)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCn1ccnc1C
• InChI: InChI=1S/C22H23N3O3/c1-16-23-9-11-25(16)12-10-24-22(26)14-19(17-5-3-2-4-6-17)18-7-8-20-21(13-18)28-15-27-20/h2-9,11,13,19H,10,12,14-15H2,1H3,(H,24,26)
• InChIKey: IJRRHTFQRRPQMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.325887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5346462
• LogD (pH = 7.4): 2.3049717
• Log P: 2.5463445
• 摩尔折射率: 105.4772 cm^3
• 极化性: 40.969795 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.99
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7