5-methyl-3-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 447044
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)n(CC(=O)N1CCCC(C1)N1CCCC1=O)c(=O)o2
• InChI: InChI=1S/C19H23N3O4/c1-13-6-7-16-15(10-13)22(19(25)26-16)12-18(24)20-8-2-4-14(11-20)21-9-3-5-17(21)23/h6-7,10,14H,2-5,8-9,11-12H2,1H3
• InChIKey: GAUUIFARVILSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 5-methyl-3-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• 别名: 5-methyl-3-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 15.178251
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7656132
• LogD (pH = 7.4): 0.76561326
• Log P: 0.76561326
• 摩尔折射率: 94.5183 cm^3
• 极化性: 36.341267 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 3