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

• ChemBase编号: 532374
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C)CN(C(=O)Nc1ccc(CCc2ncccc2)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)CCc1ccccn1)Cc1noc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-25(14-19-22-15(2)27-24-19)20(26)23-18-11-8-16(9-12-18)7-10-17-6-4-5-13-21-17/h4-6,8-9,11-13H,3,7,10,14H2,1-2H3,(H,23,26)
• InChIKey: FWYLXZSINCYYKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9414248
• LogD (pH = 7.4): 3.2653518
• Log P: 3.271759
• 摩尔折射率: 105.0773 cm^3
• 极化性: 38.72383 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.44
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7