N-cyclopropyl-5-(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 535695
• 分子式: C17H20N4O3S2
• 平均质量: 392.4957
• 单一同位素质量: 392.09768252
• SMILES: N1(C(c2sc(C(=O)NC3CC3)cc2)CCC1)C(=O)CSc1oc(nn1)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CC1)CSc1nnc(o1)C
• InChI: InChI=1S/C17H20N4O3S2/c1-10-19-20-17(24-10)25-9-15(22)21-8-2-3-12(21)13-6-7-14(26-13)16(23)18-11-4-5-11/h6-7,11-12H,2-5,8-9H2,1H3,(H,18,23)
• InChIKey: KCJMZJZBZGVGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-(1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.01
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.42

JChem

• 摩尔折射率: 101.1884 cm^3
• 极化性: 37.84276 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.062418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97251564
• LogD (pH = 7.4): 0.9725156
• Log P: 0.9725157