3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase编号: 785305
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1CNC(=O)Nc1cc2c(NC(=O)C2)cc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H21N5O3/c24-15-9-12-8-13(6-7-14(12)21-15)20-18(25)19-10-16-22-17(23-26-16)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,21,24)(H2,19,20,25)
• InChIKey: FZOMURURNDXANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.005378
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6369622
• LogD (pH = 7.4): 2.6369612
• Log P: 2.6369622
• 摩尔折射率: 98.4036 cm^3
• 极化性: 35.504505 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4