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

• ChemBase编号: 404058
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H18N4O4/c1-11-8-14(25-19-11)12-4-3-7-20(12)15(22)9-21-16(23)10-24-13-5-2-6-18-17(13)21/h2,5-6,8,12H,3-4,7,9-10H2,1H3
• InChIKey: ZZJUBMXOWVBRCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.122684
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.280453
• LogD (pH = 7.4): -0.28019106
• Log P: -0.28018773
• 摩尔折射率: 87.5326 cm^3
• 极化性: 33.23569 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.81
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3