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

• ChemBase编号: 528083
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1C)CCN(C(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C19H24N4O4/c1-13-20-17(22-27-13)11-12-23(2)19(25)21-15-9-7-14(8-10-15)18(24)26-16-5-3-4-6-16/h7-10,16H,3-6,11-12H2,1-2H3,(H,21,25)
• InChIKey: DZIAJXDLTHUBIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.665297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2511694
• LogD (pH = 7.4): 3.2511673
• Log P: 3.2511697
• 摩尔折射率: 101.7091 cm^3
• 极化性: 37.614506 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.7
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7