3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(6-methoxypyridin-3-yl)urea

• ChemBase编号: 580626
• 分子式: C13H17N5O4
• 平均质量: 307.30518
• 单一同位素质量: 307.12805405
• SMILES: n1c(noc1CCNC(=O)Nc1cnc(cc1)OC)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc(nc1)OC
• InChI: InChI=1S/C13H17N5O4/c1-20-8-10-17-12(22-18-10)5-6-14-13(19)16-9-3-4-11(21-2)15-7-9/h3-4,7H,5-6,8H2,1-2H3,(H2,14,16,19)
• InChIKey: OIHLVWJMCDFGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(6-methoxypyridin-3-yl)urea
• IUPAC传统名: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-(6-methoxypyridin-3-yl)urea
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-N'-(6-methoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.572315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6506679
• LogD (pH = 7.4): 0.65080065
• Log P: 0.6508052
• 摩尔折射率: 79.4471 cm^3
• 极化性: 29.038485 Å^3
• 极化表面积: 111.4 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: 0.17
• LOG S: -2.9
• 极化表面积: 111.4 Å^2
• 可自由旋转的化学键: 7