N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 788148
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N(C(=O)c1cc2nc([nH]c2cc1)C)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc2c(c1)nc([nH]2)C)C1CC1
• InChI: InChI=1S/C20H21N3O2/c1-13-21-17-10-7-14(11-18(17)22-13)20(24)23(16-8-9-16)12-15-5-3-4-6-19(15)25-2/h3-7,10-11,16H,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: MKXRIMNKMIFGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.199796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4334972
• LogD (pH = 7.4): 2.7078388
• Log P: 2.7129276
• 摩尔折射率: 96.568 cm^3
• 极化性: 37.99413 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.28
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5