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

• ChemBase编号: 323652
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: C1(NC(=O)c2cc3nc([nH]c3cc2)C)(CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1(CC1)NC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H19N3O/c1-12-4-3-5-15(10-12)19(8-9-19)22-18(23)14-6-7-16-17(11-14)21-13(2)20-16/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: UDSRAASHPVWXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.209486
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.797809
• LogD (pH = 7.4): 3.0788481
• Log P: 3.084113
• 摩尔折射率: 90.1389 cm^3
• 极化性: 35.416084 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.7
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3