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

• ChemBase编号: 536486
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C(C)C
• InChI: InChI=1S/C20H23NO3/c1-13(2)20(23)21-8-9-24-19-16(12-21)10-15(11-18(19)22)17-7-5-4-6-14(17)3/h4-7,10-11,13,22H,8-9,12H2,1-3H3
• InChIKey: YTFFCNNWTQPIIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9129133
• LogD (pH = 7.4): 3.9104936
• Log P: 3.9129443
• 摩尔折射率: 94.7258 cm^3
• 极化性: 37.698807 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2