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

• ChemBase编号: 362975
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(C(=O)O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(C(=O)O)(C)C)C
• InChI: InChI=1S/C19H27N3O5/c1-19(2,18(25)26)11-20-16(23)9-13-10-27-15-7-6-12(17(24)21(3)4)8-14(15)22(13)5/h6-8,13H,9-11H2,1-5H3,(H,20,23)(H,25,26)
• InChIKey: XEDHVCAMMYTGRH-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}-2,2-dimethylpropanoic acid
• IUPAC传统名: 3-{2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}-2,2-dimethylpropanoic acid
• 别名: 3-[({6-[(dimethylamino)carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetyl)amino]-2,2-dimethylpropanoic acid

理论计算性质

JChem

• Acid pKa: 4.052208
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.40398118
• LogD (pH = 7.4): -2.0728655
• Log P: 1.0555791
• 摩尔折射率: 100.8852 cm^3
• 极化性: 38.144005 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: -0.3
• LOG S: -3.01
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6