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

• ChemBase编号: 428255
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)Nc1ccc(c2nnc(o2)C)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Nc1ccc(cc1)c1nnc(o1)C)C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-10-21-18(11-13)12-14(2)25(4)20(26)22-17-7-5-16(6-8-17)19-24-23-15(3)27-19/h5-11,14H,12H2,1-4H3,(H,22,26)
• InChIKey: DLNWDOYEWBRPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.751715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.012065
• LogD (pH = 7.4): 2.206119
• Log P: 2.209319
• 摩尔折射率: 115.9519 cm^3
• 极化性: 39.475677 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: 1.27
• LOG S: -1.65
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5