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

• ChemBase编号: 652885
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CN(C(=O)c1cc2c(s1)CCCC2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H21N3O2S/c1-20(10-15-18-16(22-19-15)11-6-4-7-11)17(21)14-9-12-5-2-3-8-13(12)23-14/h9,11H,2-8,10H2,1H3
• InChIKey: BFRKFZNQOFWSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.036498
• LogD (pH = 7.4): 4.036498
• Log P: 4.036498
• 摩尔折射率: 90.4203 cm^3
• 极化性: 33.307835 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.06
• LOG S: -4.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4