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

• ChemBase编号: 641551
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)N(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCC(=O)N(C)C
• InChI: InChI=1S/C20H23ClN2O3/c1-22(2)19(25)6-7-23-8-9-26-20-16(13-23)10-15(12-18(20)24)14-4-3-5-17(21)11-14/h3-5,10-12,24H,6-9,13H2,1-2H3
• InChIKey: GOUNIZLYTWMJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
• 别名: 3-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.648726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73422635
• LogD (pH = 7.4): 2.4282496
• Log P: 2.7787771
• 摩尔折射率: 103.4164 cm^3
• 极化性: 41.146564 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: 2.37
• LOG S: -3.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4