5-(oxolan-2-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 754051
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: c1(c(snn1)CNC(=O)c1sc(cc1)C1OCCC1)C(C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H19N3O2S2/c1-9(2)14-13(22-18-17-14)8-16-15(19)12-6-5-11(21-12)10-4-3-7-20-10/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,19)
• InChIKey: AHVBQAKWWNHDFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.254766
• LogD (pH = 7.4): 3.2547665
• Log P: 3.2547667
• 摩尔折射率: 87.973 cm^3
• 极化性: 33.05618 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.93
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5