N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 755418
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H19N3OS2/c1-9(2)14-13(21-18-17-14)8-16-15(19)12-7-10-5-3-4-6-11(10)20-12/h7,9H,3-6,8H2,1-2H3,(H,16,19)
• InChIKey: FMQMJVSGXBGBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.355783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.365679
• LogD (pH = 7.4): 4.3656797
• Log P: 4.3656797
• 摩尔折射率: 86.8309 cm^3
• 极化性: 32.16626 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.29
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4