1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-[1-(4-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 560657
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1C)c1ccc(NC(=O)N(C(Cc2nccc(c2)C)C)C)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Nc1ccc(cc1)c1onc(n1)C)C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-10-21-18(11-13)12-14(2)25(4)20(26)23-17-7-5-16(6-8-17)19-22-15(3)24-27-19/h5-11,14H,12H2,1-4H3,(H,23,26)
• InChIKey: JIKVWTAFKBVPPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.718047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.441357
• LogD (pH = 7.4): 3.636821
• Log P: 3.6400397
• 摩尔折射率: 115.8261 cm^3
• 极化性: 39.474804 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.66
• LOG S: -2.84
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5