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

• ChemBase编号: 659762
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)NC(c2oc(nn2)C(C)C)C)scc2c1CCCC2
• Canonical SMILES: CC(c1nnc(o1)C(C)C)NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C16H21N3O2S/c1-9(2)15-18-19-16(21-15)10(3)17-14(20)13-12-7-5-4-6-11(12)8-22-13/h8-10H,4-7H2,1-3H3,(H,17,20)
• InChIKey: STQISXLCDRKMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1271281
• LogD (pH = 7.4): 3.1271281
• Log P: 3.1271281
• 摩尔折射率: 87.4064 cm^3
• 极化性: 32.18753 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4