4-{2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 556528
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(CC(=O)N2C(c3noc(c3)C)CCC2)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C18H19N3O4/c1-12-9-13(19-25-12)14-6-4-8-20(14)17(22)10-21-15-5-2-3-7-16(15)24-11-18(21)23/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3
• InChIKey: QFMGPLYTJMERLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-{2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3-one
• 别名: 4-{2-[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.18133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72487724
• LogD (pH = 7.4): 0.7248783
• Log P: 0.7248783
• 摩尔折射率: 89.6096 cm^3
• 极化性: 34.087666 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.88
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3