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

• ChemBase编号: 526312
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(CCSc1ccccc1)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C19H21N3O2S/c1-21(10-12-25-16-5-3-2-4-6-16)19(24)15-7-8-18-17(13-15)20-14-22(18)9-11-23/h2-8,13-14,23H,9-12H2,1H3
• InChIKey: HOZWEGHJKRNDLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1963763
• LogD (pH = 7.4): 2.260424
• Log P: 2.261323
• 摩尔折射率: 102.0804 cm^3
• 极化性: 39.86805 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.73
• LOG S: -3.27
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7