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

• ChemBase编号: 728890
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)O)OCCN(C(=O)CCOCC)C1
• Canonical SMILES: CCOCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C21H25NO4/c1-3-25-10-8-20(24)22-9-11-26-21-18(14-22)12-17(13-19(21)23)16-6-4-15(2)5-7-16/h4-7,12-13,23H,3,8-11,14H2,1-2H3
• InChIKey: RLHPBOMANAZVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0890908
• LogD (pH = 7.4): 3.0867066
• Log P: 3.0891213
• 摩尔折射率: 101.4258 cm^3
• 极化性: 40.217335 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.29
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5