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

• ChemBase编号: 696066
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)C(CN)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: NCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-5-3-4-6-17(13)15-9-16-12-22(20(24)14(2)11-21)7-8-25-19(16)18(23)10-15/h3-6,9-10,14,23H,7-8,11-12,21H2,1-2H3
• InChIKey: RBKIZWNPXMKZKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40873852
• LogD (pH = 7.4): 0.81205803
• Log P: 2.0775905
• 摩尔折射率: 98.158 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3