methyl 4-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanoate

• ChemBase编号: 618358
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCC(=O)OC)C1
• Canonical SMILES: COC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H20N2O5/c1-25-18(24)5-4-17(23)21-7-8-26-19-15(12-21)9-14(10-16(19)22)13-3-2-6-20-11-13/h2-3,6,9-11,22H,4-5,7-8,12H2,1H3
• InChIKey: MRVQINKUCSRXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-oxobutanoate
• 别名: methyl 4-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 9.601313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8496803
• LogD (pH = 7.4): 0.9055659
• Log P: 0.90908515
• 摩尔折射率: 93.9887 cm^3
• 极化性: 37.636196 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.73
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5