N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 472218
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc(on1)CCC(=O)NCCc1cc(ncn1)O)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCc1ncnc(c1)O
• InChI: InChI=1S/C18H19N5O3/c1-12-4-2-3-5-14(12)18-22-17(26-23-18)7-6-15(24)19-9-8-13-10-16(25)21-11-20-13/h2-5,10-11H,6-9H2,1H3,(H,19,24)(H,20,21,25)
• InChIKey: OBHUXFGWFGEHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.73279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5046225
• LogD (pH = 7.4): 2.5046058
• Log P: 2.5046256
• 摩尔折射率: 106.9278 cm^3
• 极化性: 36.33225 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.38
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 7