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

• ChemBase编号: 720536
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H19N3O5/c1-21(9-13-11-25-14-5-2-3-6-15(14)27-13)17(23)10-22-18(24)12-26-16-7-4-8-20-19(16)22/h2-8,13H,9-12H2,1H3
• InChIKey: SVYNMYYBNPHNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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: 16.231062
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48821732
• LogD (pH = 7.4): 0.4884751
• Log P: 0.4884784
• 摩尔折射率: 94.5144 cm^3
• 极化性: 36.808033 Å^3
• 极化表面积: 81.2 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: 0.49
• LOG S: -2.31
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 4