methyl 3-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]benzoate

• ChemBase编号: 677601
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc(C(=O)OC)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C(=O)OC)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H23N3O4/c1-5-21(11-15-19-16(25-20-15)9-12(2)3)17(22)13-7-6-8-14(10-13)18(23)24-4/h6-8,10,12H,5,9,11H2,1-4H3
• InChIKey: PGSYBSIAIYPRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]benzoate
• IUPAC传统名: methyl 3-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})carbamoyl]benzoate
• 别名: methyl 3-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2291028
• LogD (pH = 7.4): 3.2291028
• Log P: 3.2291028
• 摩尔折射率: 94.6603 cm^3
• 极化性: 35.145206 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.86
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8