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

• ChemBase编号: 864613
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc(C(=O)C)ccc1OC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)C(=O)C)Cc1onc(n1)CC
• InChI: InChI=1S/C17H22N4O4/c1-5-15-19-16(25-20-15)10-21(6-2)17(23)18-13-9-12(11(3)22)7-8-14(13)24-4/h7-9H,5-6,10H2,1-4H3,(H,18,23)
• InChIKey: OZBGPHDVQQJLEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6925335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.002739
• LogD (pH = 7.4): 2.002718
• Log P: 2.0027392
• 摩尔折射率: 94.8127 cm^3
• 极化性: 34.65935 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.23
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7