1-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 498668
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12(2)17-10-14(21-26-17)16-8-5-9-22(16)18(24)11-23-15-7-4-3-6-13(15)20-19(23)25/h3-4,6-7,10,12,16H,5,8-9,11H2,1-2H3,(H,20,25)
• InChIKey: XVZOOFQNUDLYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.872538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1841013
• LogD (pH = 7.4): 2.1841009
• Log P: 2.1841023
• 摩尔折射率: 97.7749 cm^3
• 极化性: 36.34776 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4