N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 534487
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1ccc(Cl)cc1)CCCO)c2
• Canonical SMILES: OCCCN(C(=O)c1ccc2c(c1)ncn2C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O2/c1-22-13-21-17-11-15(5-8-18(17)22)19(25)23(9-2-10-24)12-14-3-6-16(20)7-4-14/h3-8,11,13,24H,2,9-10,12H2,1H3
• InChIKey: INJJHTTYQMJORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(4-chlorobenzyl)-N-(3-hydroxypropyl)-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4090912
• LogD (pH = 7.4): 2.4785643
• Log P: 2.479548
• 摩尔折射率: 99.3121 cm^3
• 极化性: 38.675076 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6