3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(phenylsulfanyl)ethyl]propanamide

• ChemBase编号: 640164
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCCSc1ccccc1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCCSc1ccccc1)cccc2
• InChI: InChI=1S/C19H21N3O2S/c23-14-18-21-16-8-4-5-9-17(16)22(18)12-10-19(24)20-11-13-25-15-6-2-1-3-7-15/h1-9,23H,10-14H2,(H,20,24)
• InChIKey: JKIDHSWIUUNDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-(phenylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[2-(phenylsulfanyl)ethyl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[2-(phenylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.964249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.040982
• LogD (pH = 7.4): 2.0903091
• Log P: 2.0909789
• 摩尔折射率: 100.5621 cm^3
• 极化性: 40.16509 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8