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

• ChemBase编号: 486226
• 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(C1)C(=O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H25ClN2O3/c1-23(2)8-4-7-20(26)24-9-10-27-21-17(14-24)11-16(13-19(21)25)15-5-3-6-18(22)12-15/h3,5-6,11-13,25H,4,7-10,14H2,1-2H3
• InChIKey: OBIMBNKXGVOQOC-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]-4-(dimethylamino)butan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(dimethylamino)butan-1-one
• 别名: 7-(3-chlorophenyl)-4-[4-(dimethylamino)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.343717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23253821
• LogD (pH = 7.4): 0.9648047
• Log P: 2.525615
• 摩尔折射率: 108.1714 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: 2.86
• LOG S: -4.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5