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

• ChemBase编号: 688367
• 分子式: C19H16N2O4
• 平均质量: 336.34134
• 单一同位素质量: 336.111007
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1cc(C#N)ccc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cccc(c1)C#N
• InChI: InChI=1S/C19H16N2O4/c1-24-18(22)10-17-19(23)21(15-7-2-3-8-16(15)25-17)12-14-6-4-5-13(9-14)11-20/h2-9,17H,10,12H2,1H3
• InChIKey: HJUIJJHHRYSODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2720957
• LogD (pH = 7.4): 2.2720957
• Log P: 2.2720957
• 摩尔折射率: 89.5736 cm^3
• 极化性: 34.7243 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5