1-(4-butylphenyl)-3-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase编号: 624270
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1C)CN(C(=O)Nc1ccc(cc1)CCCC)CC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N(Cc1onc(n1)C)CC
• InChI: InChI=1S/C17H24N4O2/c1-4-6-7-14-8-10-15(11-9-14)19-17(22)21(5-2)12-16-18-13(3)20-23-16/h8-11H,4-7,12H2,1-3H3,(H,19,22)
• InChIKey: MQWMZENTXDTVBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6949215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8389661
• LogD (pH = 7.4): 3.838966
• Log P: 3.8389661
• 摩尔折射率: 92.164 cm^3
• 极化性: 33.788216 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.29
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7