4-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 759940
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C20H21N3O4/c1-14-5-2-3-6-15(14)12-26-16-9-22(10-16)18(24)11-23-19(25)13-27-17-7-4-8-21-20(17)23/h2-8,16H,9-13H2,1H3
• InChIKey: VAPVZCMMAYDWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-(2-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-2-oxoethyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.171854
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.192758
• LogD (pH = 7.4): 1.1930158
• Log P: 1.193019
• 摩尔折射率: 98.1963 cm^3
• 极化性: 37.867992 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5