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

• ChemBase编号: 716399
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(onc1CCNC(=O)c1sc2c(c1)CC(CC2)C)C1CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H21N3O2S/c1-10-2-5-13-12(8-10)9-14(23-13)16(21)18-7-6-15-19-17(22-20-15)11-3-4-11/h9-11H,2-8H2,1H3,(H,18,21)
• InChIKey: QWJGQHTWOGWDNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.64723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.879383
• LogD (pH = 7.4): 3.879383
• Log P: 3.879383
• 摩尔折射率: 90.1706 cm^3
• 极化性: 33.30874 Å^3
• 极化表面积: 68.02 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: 2.72
• LOG S: -3.94
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5