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

• ChemBase编号: 652690
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1CNC(=O)Nc1cc(c(cc1)C)C(C)C)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C16H22N4O3/c1-10(2)13-7-12(6-5-11(13)3)18-16(21)17-8-15-19-14(9-22-4)20-23-15/h5-7,10H,8-9H2,1-4H3,(H2,17,18,21)
• InChIKey: NOHOBKOXXXTJAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9912848
• LogD (pH = 7.4): 2.9912846
• Log P: 2.9912848
• 摩尔折射率: 89.3599 cm^3
• 极化性: 32.669014 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.61
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6