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

• ChemBase编号: 446378
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: N1(C(=O)C(COC)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: COCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C21H24ClNO4/c1-21(2,13-26-3)20(25)23-7-8-27-19-16(12-23)9-15(11-18(19)24)14-5-4-6-17(22)10-14/h4-6,9-11,24H,7-8,12-13H2,1-3H3
• InChIKey: UBHCCOGKQRXFJM-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-methoxy-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxy-2,2-dimethylpropan-1-one
• 别名: 7-(3-chlorophenyl)-4-(3-methoxy-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.921906
• LogD (pH = 7.4): 3.919466
• Log P: 3.9219372
• 摩尔折射率: 105.5163 cm^3
• 极化性: 42.154247 Å^3
• 极化表面积: 59.0 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: 3.2
• LOG S: -4.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4