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

• ChemBase编号: 757429
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CCOC)C1
• Canonical SMILES: COCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H23NO4/c1-14-5-3-4-6-17(14)15-11-16-13-21(19(23)7-9-24-2)8-10-25-20(16)18(22)12-15/h3-6,11-12,22H,7-10,13H2,1-2H3
• InChIKey: BNLPIVRDZNFYFG-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]-3-methoxypropan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxypropan-1-one
• 别名: 4-(3-methoxypropanoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7322824
• LogD (pH = 7.4): 2.7298627
• Log P: 2.7323134
• 摩尔折射率: 96.6772 cm^3
• 极化性: 38.374527 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.73
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4