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

• ChemBase编号: 775853
• 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(C(=O)CN(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C20H24N2O3/c1-14-6-4-5-7-17(14)15-10-16-12-22(19(24)13-21(2)3)8-9-25-20(16)18(23)11-15/h4-7,10-11,23H,8-9,12-13H2,1-3H3
• InChIKey: NJPQDZBFQSCEDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5711628
• LogD (pH = 7.4): 2.2054467
• Log P: 2.5609207
• 摩尔折射率: 98.9534 cm^3
• 极化性: 39.222218 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.42
• LOG S: -3.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3