3-{ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide

• ChemBase编号: 632386
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S(=O)(=O)(N(Cc1nc(no1)C)CC)c1cc(C(=O)NCCNC)ccc1
• Canonical SMILES: CNCCNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1onc(n1)C)CC
• InChI: InChI=1S/C16H23N5O4S/c1-4-21(11-15-19-12(2)20-25-15)26(23,24)14-7-5-6-13(10-14)16(22)18-9-8-17-3/h5-7,10,17H,4,8-9,11H2,1-3H3,(H,18,22)
• InChIKey: XETZNSXMTSXHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• IUPAC传统名: 3-{ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-[2-(methylamino)ethyl]benzamide
• 别名: 3-({ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}sulfonyl)-N-[2-(methylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.993095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.996315
• LogD (pH = 7.4): -1.8589194
• Log P: 0.29537037
• 摩尔折射率: 98.6375 cm^3
• 极化性: 37.576477 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.5
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 8