2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-4H-3,1-benzoxazine-7-carboxamide

• ChemBase编号: 739638
• 分子式: C15H13N3O4
• 平均质量: 299.28142
• 单一同位素质量: 299.09060591
• SMILES: c1(=O)c2c(nc(o1)C)cc(C(=O)NCc1noc(c1)C)cc2
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1ccc2c(c1)nc(oc2=O)C
• InChI: InChI=1S/C15H13N3O4/c1-8-5-11(18-22-8)7-16-14(19)10-3-4-12-13(6-10)17-9(2)21-15(12)20/h3-6H,7H2,1-2H3,(H,16,19)
• InChIKey: FMICJQCQNSJNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-4H-3,1-benzoxazine-7-carboxamide
• IUPAC传统名: 2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-3,1-benzoxazine-7-carboxamide
• 别名: 2-methyl-N-[(5-methyl-3-isoxazolyl)methyl]-4-oxo-4H-3,1-benzoxazine-7-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.48
• 极化表面积: 98.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.418477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9469678
• LogD (pH = 7.4): 0.9469688
• Log P: 0.9469692
• 摩尔折射率: 80.0973 cm^3
• 极化性: 28.679165 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3