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

• ChemBase编号: 688305
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CN(CC)CC)C1
• Canonical SMILES: CCN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C21H25ClN2O3/c1-3-23(4-2)14-20(26)24-8-9-27-21-17(13-24)10-16(12-19(21)25)15-6-5-7-18(22)11-15/h5-7,10-12,25H,3-4,8-9,13-14H2,1-2H3
• InChIKey: BHMAHLKCBRGCAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6517935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.854867
• LogD (pH = 7.4): 2.6210186
• Log P: 3.2300723
• 摩尔折射率: 108.2142 cm^3
• 极化性: 42.988876 Å^3
• 极化表面积: 53.01 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: 3.59
• LOG S: -5.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5