1-(3-cyano-4-methoxyphenyl)-3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 316755
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: n1c(onc1CCOC)C(NC(=O)Nc1cc(C#N)c(cc1)OC)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)Nc1ccc(c(c1)C#N)OC)C
• InChI: InChI=1S/C16H19N5O4/c1-10(15-20-14(21-25-15)6-7-23-2)18-16(22)19-12-4-5-13(24-3)11(8-12)9-17/h4-5,8,10H,6-7H2,1-3H3,(H2,18,19,22)
• InChIKey: PNLLRTHUECZKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6363062
• LogD (pH = 7.4): 1.6363059
• Log P: 1.6363062
• 摩尔折射率: 91.506 cm^3
• 极化性: 33.489285 Å^3
• 极化表面积: 122.3 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: 1.21
• LOG S: -3.02
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 7