N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 744394
• 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)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H20N4O4/c1-21(9-13-12-5-2-3-6-14(12)26-20-13)16(23)10-22-17(24)11-25-15-7-4-8-19-18(15)22/h4,7-8H,2-3,5-6,9-11H2,1H3
• InChIKey: BBJHIUFLZJRQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.194452
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5004341
• LogD (pH = 7.4): 0.5006929
• Log P: 0.50069624
• 摩尔折射率: 92.8439 cm^3
• 极化性: 34.990288 Å^3
• 极化表面积: 88.77 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: 0.33
• LOG S: -3.39
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4