N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 795600
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)Cc2ccc(cc2)C)n(cnc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1cncn1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c1-15-3-5-16(6-4-15)11-24(21(25)18-10-22-13-23(18)2)12-17-7-8-19-20(9-17)27-14-26-19/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: JIWPMTCJVKXKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-N-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[(4-methylphenyl)methyl]imidazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-N-(4-methylbenzyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7726421
• LogD (pH = 7.4): 2.8803139
• Log P: 2.8820465
• 摩尔折射率: 102.6921 cm^3
• 极化性: 38.838654 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5