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

• ChemBase编号: 344938
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: N1c2c(OCC1=O)cc(C(=O)NCc1ncc(nc1)C)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C15H14N4O3/c1-9-5-17-11(6-16-9)7-18-15(21)10-2-3-12-13(4-10)22-8-14(20)19-12/h2-6H,7-8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: BFBFXGUHPDYYIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.365894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6691152
• LogD (pH = 7.4): -0.6691442
• Log P: -0.6690994
• 摩尔折射率: 79.1683 cm^3
• 极化性: 29.452988 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.11
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 3