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

• ChemBase编号: 482704
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CNC(=O)Nc1ccc(C(=O)OCC)cc1)C1CCCCC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H24N4O4/c1-2-26-18(24)14-8-10-15(11-9-14)21-19(25)20-12-16-22-17(23-27-16)13-6-4-3-5-7-13/h8-11,13H,2-7,12H2,1H3,(H2,20,21,25)
• InChIKey: JQLRDSNXAWGWAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.16
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 3.8

JChem

• 摩尔折射率: 101.6506 cm^3
• 极化性: 37.612793 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.745601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8742387
• LogD (pH = 7.4): 3.874237
• Log P: 3.874239