N-ethyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 735157
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)CSc1oc(nn1)C
• Canonical SMILES: CCNC(=O)c1c(NC(=O)CSc2nnc(o2)C)sc2c1CCCC2
• InChI: InChI=1S/C16H20N4O3S2/c1-3-17-14(22)13-10-6-4-5-7-11(10)25-15(13)18-12(21)8-24-16-20-19-9(2)23-16/h3-8H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: UARUULKTGSNPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-ethyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-ethyl-2-({[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.262458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6034174
• LogD (pH = 7.4): 2.6028585
• Log P: 2.6034245
• 摩尔折射率: 100.5757 cm^3
• 极化性: 36.564087 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 1.59
• LOG S: -3.33
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6