N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(piperazine-1-sulfonyl)benzamide

• ChemBase编号: 520967
• 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(Cc2nc(no2)C)C)ccc1
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C16H21N5O4S/c1-12-18-15(25-19-12)11-20(2)16(22)13-4-3-5-14(10-13)26(23,24)21-8-6-17-7-9-21/h3-5,10,17H,6-9,11H2,1-2H3
• InChIKey: LSBSADPCTLSQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(piperazine-1-sulfonyl)benzamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(piperazine-1-sulfonyl)benzamide
• 别名: N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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): -1.6568404
• LogD (pH = 7.4): -0.19097987
• Log P: 0.007647512
• 摩尔折射率: 96.8166 cm^3
• 极化性: 36.865707 Å^3
• 极化表面积: 108.64 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: 7
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.78
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4