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

• ChemBase编号: 651643
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H18N4O2/c1-11-7-18-12(8-17-11)9-19-16(21)15-10-20(2)13-5-3-4-6-14(13)22-15/h3-8,15H,9-10H2,1-2H3,(H,19,21)
• InChIKey: URDUOUTZVOTCGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.740639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.360707
• LogD (pH = 7.4): 0.3607347
• Log P: 0.36073685
• 摩尔折射率: 81.8977 cm^3
• 极化性: 31.40681 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.49
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3