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

• ChemBase编号: 647777
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H15N5O4/c1-21(8-11-4-5-12-13(7-11)20-26-19-12)15(23)9-22-16(24)10-25-14-3-2-6-18-17(14)22/h2-7H,8-10H2,1H3
• InChIKey: JIBKNIFIFCBWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-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-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-(2,1,3-benzoxadiazol-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: 16.21102
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18809266
• LogD (pH = 7.4): 0.18835045
• Log P: 0.18835375
• 摩尔折射率: 90.4872 cm^3
• 极化性: 35.125233 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 4