N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 504878
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N1(c2cc(C(=O)NC3CC(=O)N(C3)CC)ccc2OCC1=O)C
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C16H19N3O4/c1-3-19-8-11(7-14(19)20)17-16(22)10-4-5-13-12(6-10)18(2)15(21)9-23-13/h4-6,11H,3,7-9H2,1-2H3,(H,17,22)
• InChIKey: UUOMEXHCWHEZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methyl-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70654815
• LogD (pH = 7.4): -0.706548
• Log P: -0.706548
• 摩尔折射率: 82.7655 cm^3
• 极化性: 31.435884 Å^3
• 极化表面积: 78.95 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: 0.01
• LOG S: -2.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3