N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide

• ChemBase编号: 717386
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H17N3O5/c1-20(8-12-4-5-13-15(7-12)26-11-25-13)16(22)9-21-17(23)10-24-14-3-2-6-19-18(14)21/h2-7H,8-11H2,1H3
• InChIKey: ZYVINNYQOARSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-(1,3-benzodioxol-5-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: 16.211016
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46130344
• LogD (pH = 7.4): 0.46156123
• Log P: 0.4615645
• 摩尔折射率: 90.1773 cm^3
• 极化性: 34.970825 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: 0.64
• LOG S: -2.34
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 4