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

• ChemBase编号: 864693
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1cn(nc1)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C16H17N3O4/c1-18-9-11(8-17-18)10-19-12-5-3-4-6-13(12)23-14(16(19)21)7-15(20)22-2/h3-6,8-9,14H,7,10H2,1-2H3
• InChIKey: ZNCRDJITJWYUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.84377974
• LogD (pH = 7.4): 0.84385854
• Log P: 0.84385955
• 摩尔折射率: 92.7554 cm^3
• 极化性: 31.503729 Å^3
• 极化表面积: 73.66 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: 1.18
• LOG S: -2.51
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5