3-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 474523
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CN2C(=O)OCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H20N4O3/c1-11-4-5-12-13(9-11)19-16(18-12)14-3-2-6-21(14)15(22)10-20-7-8-24-17(20)23/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,18,19)
• InChIKey: IUFUINLLIXDESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.603713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.035999
• LogD (pH = 7.4): 1.1957583
• Log P: 1.1982957
• 摩尔折射率: 86.7917 cm^3
• 极化性: 34.64015 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.75
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3