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

• ChemBase编号: 432960
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CC(C)(C)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H24ClNO3/c1-21(2,3)12-19(25)23-7-8-26-20-16(13-23)9-15(11-18(20)24)14-5-4-6-17(22)10-14/h4-6,9-11,24H,7-8,12-13H2,1-3H3
• InChIKey: FMCBPYXOPGBVTC-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]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3,3-dimethylbutan-1-one
• 别名: 7-(3-chlorophenyl)-4-(3,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4921846
• LogD (pH = 7.4): 4.489745
• Log P: 4.492216
• 摩尔折射率: 103.5396 cm^3
• 极化性: 41.462563 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.55
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3