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

• ChemBase编号: 417596
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CCN(C(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C)C1CC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H23N5O3/c1-12-3-4-14(11-15(12)24-10-8-20-19(24)26)18(25)23(2)9-7-16-21-17(27-22-16)13-5-6-13/h3-4,11,13H,5-10H2,1-2H3,(H,20,26)
• InChIKey: PZPGIFROYJGAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8148559
• LogD (pH = 7.4): 1.814856
• Log P: 1.814856
• 摩尔折射率: 100.833 cm^3
• 极化性: 37.067955 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: -0.9
• LOG S: -2.44
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6