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

• ChemBase编号: 683276
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H20N4O4/c1-11-17(12(2)26-20-11)13-5-4-8-21(13)15(23)9-22-16(24)10-25-14-6-3-7-19-18(14)22/h3,6-7,13H,4-5,8-10H2,1-2H3
• InChIKey: DRHPJMMESYHVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(dimethyl-1,2-oxazol-4-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-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-[2-(3,5-dimethylisoxazol-4-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: 16.14249
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -9.289908E-4
• LogD (pH = 7.4): -6.3131354E-4
• Log P: -6.2751636E-4
• 摩尔折射率: 92.8048 cm^3
• 极化性: 34.988617 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: -3.31
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 3