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

• ChemBase编号: 470260
• 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)NC(C(=O)OC)(C)C)C
• Canonical SMILES: COC(=O)C(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(C)C
• InChI: InChI=1S/C19H27N3O5/c1-19(2,18(25)26-6)20-16(23)10-13-11-27-15-8-7-12(17(24)21(3)4)9-14(15)22(13)5/h7-9,13H,10-11H2,1-6H3,(H,20,23)
• InChIKey: JIFUJMJWAWVIFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.892965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8669881
• LogD (pH = 7.4): 0.8669776
• Log P: 0.86699
• 摩尔折射率: 101.0866 cm^3
• 极化性: 38.38774 Å^3
• 极化表面积: 88.18 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: 1
• Log P: -0.13
• LOG S: -3.15
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6