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

• ChemBase编号: 704350
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C19H21NO4/c1-13-5-3-4-6-16(13)14-9-15-11-20(12-18(22)23-2)7-8-24-19(15)17(21)10-14/h3-6,9-10,21H,7-8,11-12H2,1-2H3
• InChIKey: FPAUGJMTWLDNNB-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]acetate
• IUPAC传统名: methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
• 别名: methyl [9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetate

理论计算性质

JChem

• Acid pKa: 9.645632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9234135
• LogD (pH = 7.4): 3.061831
• Log P: 3.066405
• 摩尔折射率: 92.1069 cm^3
• 极化性: 36.926468 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.28
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4