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

• ChemBase编号: 406439
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO4/c1-25-19(24)6-3-7-22-8-9-26-20-16(13-22)10-15(12-18(20)23)14-4-2-5-17(21)11-14/h2,4-5,10-12,23H,3,6-9,13H2,1H3
• InChIKey: XUWRMYNEACSHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.149224
• LogD (pH = 7.4): 3.527136
• Log P: 3.6827023
• 摩尔折射率: 101.3249 cm^3
• 极化性: 40.702847 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.45
• LOG S: -3.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6