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

• ChemBase编号: 481665
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCC(=O)O)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCC(=O)O)C
• InChI: InChI=1S/C17H23N3O5/c1-19(2)17(24)11-4-5-14-13(8-11)20(3)12(10-25-14)9-15(21)18-7-6-16(22)23/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,18,21)(H,22,23)
• InChIKey: UNWQNCKCAJRUCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9748497
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.577241
• LogD (pH = 7.4): -3.2168388
• Log P: -0.043421496
• 摩尔折射率: 91.8097 cm^3
• 极化性: 34.486614 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.2
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6