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

• ChemBase编号: 335471
• 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)Cc1nn(cc1)CC
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1ccn(n1)CC
• InChI: InChI=1S/C17H19N3O4/c1-3-19-9-8-12(18-19)11-20-13-6-4-5-7-14(13)24-15(17(20)22)10-16(21)23-2/h4-9,15H,3,10-11H2,1-2H3
• InChIKey: YQEYKFGUICPAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(1-ethyl-1H-pyrazol-3-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(1-ethylpyrazol-3-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(1-ethyl-1H-pyrazol-3-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): 1.2821006
• LogD (pH = 7.4): 1.282139
• Log P: 1.2821394
• 摩尔折射率: 96.9818 cm^3
• 极化性: 33.33609 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 1.71
• LOG S: -3.06
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6