2-chloro-4-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 832983
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc(c(C(=O)N)cc1)Cl)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)Cl)C(=O)N)Cc1onc(n1)CC
• InChI: InChI=1S/C15H18ClN5O3/c1-3-12-19-13(24-20-12)8-21(4-2)15(23)18-9-5-6-10(14(17)22)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H2,17,22)(H,18,23)
• InChIKey: SONYTAQGWXHBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-4-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)benzamide
• 别名: 2-chloro-4-[({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.464642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.069272
• LogD (pH = 7.4): 2.0692692
• Log P: 2.0692723
• 摩尔折射率: 91.8299 cm^3
• 极化性: 33.205536 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.88
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6