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

• ChemBase编号: 704305
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H22N4O4/c1-12(2)16-9-13(21-27-16)14-5-4-8-22(14)17(24)10-23-18(25)11-26-15-6-3-7-20-19(15)23/h3,6-7,9,12,14H,4-5,8,10-11H2,1-2H3
• InChIKey: WWNKFCYAQJXFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-[2-(5-isopropylisoxazol-3-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: 16.127499
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9888967
• LogD (pH = 7.4): 0.98915535
• Log P: 0.98915863
• 摩尔折射率: 96.7618 cm^3
• 极化性: 36.893223 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.45
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4