2-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}-2-methylpropanoic acid

• ChemBase编号: 511054
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(C(=O)O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H25N3O5/c1-18(2,17(24)25)19-15(22)9-12-10-26-14-7-6-11(16(23)20(3)4)8-13(14)21(12)5/h6-8,12H,9-10H2,1-5H3,(H,19,22)(H,24,25)
• InChIKey: HUZHQBYAOKKSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}-2-methylpropanoic acid
• 别名: 2-[({6-[(dimethylamino)carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetyl)amino]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.5215402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2503333
• LogD (pH = 7.4): -2.6478944
• Log P: 0.7210959
• 摩尔折射率: 96.3175 cm^3
• 极化性: 36.314552 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.76
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5