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

• ChemBase编号: 479030
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C16H21N5O4S/c1-12-18-15(19-25-12)11-17-16(22)13-4-3-5-14(10-13)26(23,24)21-8-6-20(2)7-9-21/h3-5,10H,6-9,11H2,1-2H3,(H,17,22)
• InChIKey: FQBNWLUGSDCMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(4-methylpiperazin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-methylpiperazin-1-ylsulfonyl)benzamide
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(4-methylpiperazin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.597852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40968522
• LogD (pH = 7.4): 0.1644977
• Log P: 0.18001641
• 摩尔折射率: 97.2146 cm^3
• 极化性: 36.8663 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: 0.23
• LOG S: -3.47
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 4