1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 576326
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(noc1CNC(=O)Nc1c(c(N2CCCC2)ccc1)C)c1ncccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-14-15(8-6-9-17(14)26-11-4-5-12-26)23-20(27)22-13-18-24-19(25-28-18)16-7-2-3-10-21-16/h2-3,6-10H,4-5,11-13H2,1H3,(H2,22,23,27)
• InChIKey: MGPFBKXAFFZOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-N'-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.60667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5120633
• LogD (pH = 7.4): 3.5663035
• Log P: 3.567041
• 摩尔折射率: 118.9431 cm^3
• 极化性: 39.989758 Å^3
• 极化表面积: 96.18 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: 2
• Log P: 2.82
• LOG S: -4.37
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 5