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

• ChemBase编号: 722505
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: N1(C(=O)C(N(C)C)CC)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)N(C)C
• InChI: InChI=1S/C21H25ClN2O3/c1-4-18(23(2)3)21(26)24-8-9-27-20-16(13-24)10-15(12-19(20)25)14-6-5-7-17(22)11-14/h5-7,10-12,18,25H,4,8-9,13H2,1-3H3
• InChIKey: CIAJQAKWQICMFJ-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-(dimethylamino)butan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethylamino)butan-1-one
• 别名: 7-(3-chlorophenyl)-4-[2-(dimethylamino)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.652319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2144519
• LogD (pH = 7.4): 2.9820693
• Log P: 3.605652
• 摩尔折射率: 107.7349 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4