N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 768166
• 分子式: C15H17N3OS3
• 平均质量: 351.50998
• 单一同位素质量: 351.05337518
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Sc2c(C1)cccc2
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C15H17N3OS3/c1-10-17-18-15(21-10)20-8-4-7-16-14(19)13-9-11-5-2-3-6-12(11)22-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,16,19)
• InChIKey: OYHJIFJGUSRYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.659064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4051688
• LogD (pH = 7.4): 2.4051712
• Log P: 2.4051712
• 摩尔折射率: 95.8306 cm^3
• 极化性: 36.266144 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6