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

• ChemBase编号: 521170
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: N1(C(c2sc(C(=O)NCCC)cc2)CCC1)C(=O)CSc1oc(nn1)C
• Canonical SMILES: CCCNC(=O)c1ccc(s1)C1CCCN1C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C17H22N4O3S2/c1-3-8-18-16(23)14-7-6-13(26-14)12-5-4-9-21(12)15(22)10-25-17-20-19-11(2)24-17/h6-7,12H,3-5,8-10H2,1-2H3,(H,18,23)
• InChIKey: MPFABCHMGRICTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.952257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3862815
• LogD (pH = 7.4): 1.3862814
• Log P: 1.3862815
• 摩尔折射率: 103.2498 cm^3
• 极化性: 38.552776 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.63
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7