methyl 2-{4-[(2,4-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 356987
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1ccc(cc1C)C
• InChI: InChI=1S/C20H21NO4/c1-13-8-9-15(14(2)10-13)12-21-16-6-4-5-7-17(16)25-18(20(21)23)11-19(22)24-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: AWYKYSZEFKPWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(2,4-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(2,4-dimethylphenyl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl [4-(2,4-dimethylbenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

理论计算性质

JChem

• 极化性: 36.408703 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4428422
• LogD (pH = 7.4): 3.4428422
• Log P: 3.4428422
• 摩尔折射率: 93.9344 cm^3

Provided by Chembridge

• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.01