methyl 4-{[9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate

• ChemBase编号: 681256
• 分子式: C26H27NO4
• 平均质量: 417.49688
• 单一同位素质量: 417.19400835
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)C
• InChI: InChI=1S/C26H27NO4/c1-18-4-8-20(9-5-18)22-14-23-17-27(12-13-31-25(23)24(15-22)29-2)16-19-6-10-21(11-7-19)26(28)30-3/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: OHIBZDGXCOFVMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6173022
• LogD (pH = 7.4): 5.105097
• Log P: 5.316372
• 摩尔折射率: 122.3734 cm^3
• 极化性: 48.42934 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.8
• LOG S: -5.29
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4