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

• ChemBase编号: 553632
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)N(CCc2ncon2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCNCC1)CCc1nocn1
• InChI: InChI=1S/C16H21N5O4S/c1-20(8-5-15-18-12-25-19-15)16(22)13-3-2-4-14(11-13)26(23,24)21-9-6-17-7-10-21/h2-4,11-12,17H,5-10H2,1H3
• InChIKey: ZNTXFVNPCICZNB-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-(piperazine-1-sulfonyl)benzamide
• IUPAC传统名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-(piperazine-1-sulfonyl)benzamide
• 别名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-(piperazin-1-ylsulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7039264
• LogD (pH = 7.4): -0.23806582
• Log P: -0.03943844
• 摩尔折射率: 97.0753 cm^3
• 极化性: 36.941334 Å^3
• 极化表面积: 108.64 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: 7
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.7
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5