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

• ChemBase编号: 577908
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C(=O)CCCN
• Canonical SMILES: NCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-2-3-6-17(14)15-11-16-13-22(19(24)7-4-8-21)9-10-25-20(16)18(23)12-15/h2-3,5-6,11-12,23H,4,7-10,13,21H2,1H3
• InChIKey: OYSZPUAUKGQAQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.482875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74320996
• LogD (pH = 7.4): -0.10774575
• Log P: 1.5736767
• 摩尔折射率: 98.3385 cm^3
• 极化性: 39.222218 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4