N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 865525
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1cc(N2C(=O)NCC2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)N1CCNC1=O)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H23N5O3/c1-2-23(12-16-21-17(27-22-16)13-5-3-6-13)18(25)14-7-4-8-15(11-14)24-10-9-20-19(24)26/h4,7-8,11,13H,2-3,5-6,9-10,12H2,1H3,(H,20,26)
• InChIKey: DCPDAQPQNUHAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8942921
• LogD (pH = 7.4): 1.8942921
• Log P: 1.8942921
• 摩尔折射率: 100.442 cm^3
• 极化性: 37.140335 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 1.04
• LOG S: -4.77
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5