N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 409041
• 分子式: C15H17N3O3S2
• 平均质量: 351.44378
• 单一同位素质量: 351.07113342
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C15H17N3O3S2/c1-9-17-18-15(23-9)22-7-3-6-16-14(20)10-8-21-12-5-2-4-11(19)13(10)12/h8H,2-7H2,1H3,(H,16,20)
• InChIKey: ZNNXOXNTMBTQHO-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}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.434692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2282583
• LogD (pH = 7.4): 1.2282604
• Log P: 1.2282609
• 摩尔折射率: 91.8544 cm^3
• 极化性: 33.719654 Å^3
• 极化表面积: 85.09 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.83
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6