4-[(2-hydroxyethyl)sulfanyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide

• ChemBase编号: 366286
• 分子式: C14H17N3O2S2
• 平均质量: 323.43368
• 单一同位素质量: 323.0762188
• SMILES: n1nc(sc1CCNC(=O)c1ccc(SCCO)cc1)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H17N3O2S2/c1-10-16-17-13(21-10)6-7-15-14(19)11-2-4-12(5-3-11)20-9-8-18/h2-5,18H,6-9H2,1H3,(H,15,19)
• InChIKey: YZIGERKZWPDUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.771529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65875185
• LogD (pH = 7.4): 0.65875494
• Log P: 0.658755
• 摩尔折射率: 87.6984 cm^3
• 极化性: 32.504787 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.44
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7