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

• ChemBase编号: 704828
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C21H25NO4/c1-15-5-7-16(8-6-15)17-12-18-14-22(9-3-4-20(24)25-2)10-11-26-21(18)19(23)13-17/h5-8,12-13,23H,3-4,9-11,14H2,1-2H3
• InChIKey: VBPNJGDRRJLDFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.653766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0173595
• LogD (pH = 7.4): 3.4233851
• Log P: 3.5920792
• 摩尔折射率: 101.5613 cm^3
• 极化性: 40.614037 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: 3.35
• LOG S: -3.64
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6