4-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 737373
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(CC(=O)N2C(C=CC2)CCC)C(=O)COc2c1cccc2
• Canonical SMILES: CCCC1C=CCN1C(=O)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C17H20N2O3/c1-2-6-13-7-5-10-18(13)16(20)11-19-14-8-3-4-9-15(14)22-12-17(19)21/h3-5,7-9,13H,2,6,10-12H2,1H3
• InChIKey: ITWZZXAYDAYTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[2-oxo-2-(2-propyl-2,5-dihydropyrrol-1-yl)ethyl]-2H-1,4-benzoxazin-3-one
• 别名: 4-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.162848
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4764297
• LogD (pH = 7.4): 1.4764297
• Log P: 1.4764297
• 摩尔折射率: 83.5346 cm^3
• 极化性: 31.97457 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4