3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 742855
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1CCNC(=O)Nc1c2c(nnc(c2)C)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H22N6O2/c1-12-11-14-15(7-4-8-16(14)24-23-12)21-19(26)20-10-9-17-22-18(27-25-17)13-5-2-3-6-13/h4,7-8,11,13H,2-3,5-6,9-10H2,1H3,(H2,20,21,26)
• InChIKey: PYXGDWZDERTRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(3-methylcinnolin-5-yl)urea
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.671827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.455954
• LogD (pH = 7.4): 2.458812
• Log P: 2.4588509
• 摩尔折射率: 103.3512 cm^3
• 极化性: 38.78922 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5