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

• ChemBase编号: 816432
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1nc(oc1CNC(=O)Nc1c(cc(C(=O)NC)cc1)C)CC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)NCc1nnc(o1)CC
• InChI: InChI=1S/C15H19N5O3/c1-4-12-19-20-13(23-12)8-17-15(22)18-11-6-5-10(7-9(11)2)14(21)16-3/h5-7H,4,8H2,1-3H3,(H,16,21)(H2,17,18,22)
• InChIKey: GEHPODBGMODZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.051993
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.291504
• LogD (pH = 7.4): 0.2915034
• Log P: 0.29150432
• 摩尔折射率: 87.4435 cm^3
• 极化性: 31.178116 Å^3
• 极化表面积: 109.15 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: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.26
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5