N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide

• ChemBase编号: 330265
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)CN1C(=O)COc2c1nccc2)C)C
• InChI: InChI=1S/C20H23N3O4/c1-14(11-15-7-4-5-8-16(15)26-3)22(2)18(24)12-23-19(25)13-27-17-9-6-10-21-20(17)23/h4-10,14H,11-13H2,1-3H3
• InChIKey: KGFGKSJXLSZPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.223776
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3856349
• LogD (pH = 7.4): 1.3858927
• Log P: 1.385896
• 摩尔折射率: 100.0474 cm^3
• 极化性: 38.65056 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6