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

• ChemBase编号: 634337
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(Nc1c(CCc2ncccc2)cccc1)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccccc1CCc1ccccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-18-23-24-19(27-18)14-25(2)20(26)22-17-10-5-4-8-15(17)11-12-16-9-6-7-13-21-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: GIZXXSWKBYCCNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.458616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7958013
• LogD (pH = 7.4): 2.113772
• Log P: 2.1200488
• 摩尔折射率: 105.0814 cm^3
• 极化性: 38.724483 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