N-butyl-N-[(3-chlorophenyl)methyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 457342
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1cc(Cl)ccc1)CCCC)cc2)C
• Canonical SMILES: CCCCN(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O/c1-3-4-10-24(13-15-6-5-7-17(21)11-15)20(25)16-8-9-18-19(12-16)23-14(2)22-18/h5-9,11-12H,3-4,10,13H2,1-2H3,(H,22,23)
• InChIKey: XXQRGMVLBNNDOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.201674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.052332
• LogD (pH = 7.4): 4.3278584
• Log P: 4.332978
• 摩尔折射率: 101.572 cm^3
• 极化性: 39.905506 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.01
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6