N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase编号: 756348
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: Cc1ccc2c(c1)N(CC(=O)N(Cc1ncc[nH]1)C)C(=O)CO2
• InChI: InChI=1S/C16H18N4O3/c1-11-3-4-13-12(7-11)20(16(22)10-23-13)9-15(21)19(2)8-14-17-5-6-18-14/h3-7H,8-10H2,1-2H3,(H,17,18)
• InChIKey: GBOJQVMWWYKXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(6-methyl-3-oxo-2H-1,4-benzoxazin-4-yl)acetamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.607255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7007159
• LogD (pH = 7.4): -0.09505748
• Log P: -0.07033623
• 摩尔折射率: 83.5768 cm^3
• 极化性: 31.941082 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.23
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4