N-[2-(cyclohexylsulfanyl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 816477
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCCSC1CCCCC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C18H25N3O2S/c22-10-9-21-13-20-16-12-14(6-7-17(16)21)18(23)19-8-11-24-15-4-2-1-3-5-15/h6-7,12-13,15,22H,1-5,8-11H2,(H,19,23)
• InChIKey: LAGHDYGCXGDROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1845694
• LogD (pH = 7.4): 2.2505488
• Log P: 2.2514782
• 摩尔折射率: 98.3711 cm^3
• 极化性: 38.7654 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7