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

• ChemBase编号: 860850
• 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)NCC(=O)OC)C
• Canonical SMILES: COC(=O)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N3O5/c1-19(2)17(23)11-5-6-14-13(7-11)20(3)12(10-25-14)8-15(21)18-9-16(22)24-4/h5-7,12H,8-10H2,1-4H3,(H,18,21)
• InChIKey: DZMSYAUZXDGGFJ-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}acetate
• IUPAC传统名: methyl 2-{2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}acetate
• 别名: methyl [({6-[(dimethylamino)carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 12.1092415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1345419
• LogD (pH = 7.4): -0.13454771
• Log P: -0.13454017
• 摩尔折射率: 91.8794 cm^3
• 极化性: 34.72817 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: -0.83
• LOG S: -2.35
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6