4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

• ChemBase编号: 431906
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1c(noc1)CCN(C(=O)c1ccc(SCCO)cc1)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C14H17N3O3S/c1-17(7-6-13-15-10-20-16-13)14(19)11-2-4-12(5-3-11)21-9-8-18/h2-5,10,18H,6-9H2,1H3
• InChIKey: ODCFCIUWDVZUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.482801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1045953
• LogD (pH = 7.4): 1.1045954
• Log P: 1.1045954
• 摩尔折射率: 83.623 cm^3
• 极化性: 30.786654 Å^3
• 极化表面积: 79.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.83
• 极化表面积: 79.46 Å^2