N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-(piperidine-1-sulfonyl)benzamide

• ChemBase编号: 779640
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)N(CCc2ncon2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1)CCc1nocn1
• InChI: InChI=1S/C17H22N4O4S/c1-20(11-8-16-18-13-25-19-16)17(22)14-6-5-7-15(12-14)26(23,24)21-9-3-2-4-10-21/h5-7,12-13H,2-4,8-11H2,1H3
• InChIKey: JCHSHMDEYIDWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-(piperidine-1-sulfonyl)benzamide
• IUPAC传统名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-(piperidine-1-sulfonyl)benzamide
• 别名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-(piperidin-1-ylsulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3364881
• LogD (pH = 7.4): 1.3364882
• Log P: 1.3364882
• 摩尔折射率: 98.4619 cm^3
• 极化性: 37.239353 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.45
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5