N-[2-(ethylsulfanyl)ethyl]-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 381497
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: n1c([nH]c2c1cc(C(=O)NCCSCC)cc2)CO
• Canonical SMILES: CCSCCNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C13H17N3O2S/c1-2-19-6-5-14-13(18)9-3-4-10-11(7-9)16-12(8-17)15-10/h3-4,7,17H,2,5-6,8H2,1H3,(H,14,18)(H,15,16)
• InChIKey: OQDOWNBIQFUYDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.704794
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6730849
• LogD (pH = 7.4): 0.68469465
• Log P: 0.6850362
• 摩尔折射率: 77.0102 cm^3
• 极化性: 30.362352 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 0.71
• LOG S: -1.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6