methyl 2-{4-[(6-chloropyridin-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 370528
• 分子式: C17H15ClN2O4
• 平均质量: 346.765
• 单一同位素质量: 346.07203465
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(Cl)ccc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cccc(n1)Cl
• InChI: InChI=1S/C17H15ClN2O4/c1-23-16(21)9-14-17(22)20(10-11-5-4-8-15(18)19-11)12-6-2-3-7-13(12)24-14/h2-8,14H,9-10H2,1H3
• InChIKey: FTFGDIDEBQEOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(6-chloropyridin-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(6-chloropyridin-2-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(6-chloropyridin-2-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): 2.104019
• LogD (pH = 7.4): 2.1040208
• Log P: 2.1040208
• 摩尔折射率: 87.039 cm^3
• 极化性: 33.977665 Å^3
• 极化表面积: 68.73 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: 2.25
• LOG S: -3.65
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5