methyl 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 725141
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1c(n(nc1)C)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H19N3O4/c1-11-12(9-18-19(11)2)10-20-13-6-4-5-7-14(13)24-15(17(20)22)8-16(21)23-3/h4-7,9,15H,8,10H2,1-3H3
• InChIKey: QKOOMBCZDFDMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(1,5-dimethyl-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): 1.0431837
• LogD (pH = 7.4): 1.0434179
• Log P: 1.0434209
• 摩尔折射率: 97.9051 cm^3
• 极化性: 33.25952 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: 1.64
• LOG S: -3.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5