1-(5-tert-butyl-2-methoxyphenyl)-3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 496054
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(noc1C)CN(C(=O)Nc1cc(C(C)(C)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1noc(n1)C)C)C(C)(C)C
• InChI: InChI=1S/C17H24N4O3/c1-11-18-15(20-24-11)10-21(5)16(22)19-13-9-12(17(2,3)4)7-8-14(13)23-6/h7-9H,10H2,1-6H3,(H,19,22)
• InChIKey: MXZBEPGAUOUBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N'-(5-tert-butyl-2-methoxyphenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.850436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1217337
• LogD (pH = 7.4): 3.1217191
• Log P: 3.121734
• 摩尔折射率: 93.7003 cm^3
• 极化性: 34.48831 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.55
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5