N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 732199
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: n1c([nH]c2c1cc(C(=O)NCCOCc1ccc(Cl)cc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN3O3/c19-14-4-1-12(2-5-14)11-25-8-7-20-18(24)13-3-6-15-16(9-13)22-17(10-23)21-15/h1-6,9,23H,7-8,10-11H2,(H,20,24)(H,21,22)
• InChIKey: NODCANVADHQENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.704103
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9092536
• LogD (pH = 7.4): 1.9208379
• Log P: 1.9211793
• 摩尔折射率: 95.5474 cm^3
• 极化性: 37.612114 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.57
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7