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

• ChemBase编号: 417873
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(C(=O)OC)CC
• Canonical SMILES: CCC(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C(=O)OC
• InChI: InChI=1S/C21H25NO4/c1-4-18(21(24)25-3)22-9-10-26-20-16(13-22)11-15(12-19(20)23)17-8-6-5-7-14(17)2/h5-8,11-12,18,23H,4,9-10,13H2,1-3H3
• InChIKey: QJENMDHHMOAWCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.760671
• LogD (pH = 7.4): 4.147132
• Log P: 4.157692
• 摩尔折射率: 101.1248 cm^3
• 极化性: 40.61479 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 4.04
• LOG S: -4.23
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5