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

• ChemBase编号: 560676
• 分子式: C19H27N3O6
• 平均质量: 393.43418
• 单一同位素质量: 393.1899856
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC(C(=O)O)(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC(C(=O)O)(C)C
• InChI: InChI=1S/C19H27N3O6/c1-19(2,18(25)26)21-16(23)10-13-11-28-15-6-5-12(9-14(15)22(13)3)17(24)20-7-8-27-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,24)(H,21,23)(H,25,26)
• InChIKey: BMBOJOKIJNMQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{6-[(2-methoxyethyl)carbamoyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetamido)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{6-[(2-methoxyethyl)carbamoyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl}acetamido)-2-methylpropanoic acid
• 别名: 2-{[(6-{[(2-methoxyethyl)amino]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: 3.5225542
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5200219
• LogD (pH = 7.4): -2.9182365
• Log P: 0.4504443
• 摩尔折射率: 102.4643 cm^3
• 极化性: 38.879585 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.32
• LOG S: -1.4
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 8