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

• ChemBase编号: 701590
• 分子式: C19H19ClN2O5
• 平均质量: 390.81756
• 单一同位素质量: 390.0982494
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)CCC(=O)OC)C1
• Canonical SMILES: COC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H19ClN2O5/c1-26-18(25)5-4-17(24)22-6-7-27-19-13(11-22)8-12(9-16(19)23)15-3-2-14(20)10-21-15/h2-3,8-10,23H,4-7,11H2,1H3
• InChIKey: HAQQIUSARGABHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8984745
• LogD (pH = 7.4): 1.895185
• Log P: 1.8989801
• 摩尔折射率: 98.4215 cm^3
• 极化性: 39.54776 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: 1.85
• LOG S: -3.63
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5