7-(3-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 618976
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCN(C)C
• Canonical SMILES: CN(CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H23ClN2O2/c1-21(2)6-7-22-8-9-24-19-16(13-22)10-15(12-18(19)23)14-4-3-5-17(20)11-14/h3-5,10-12,23H,6-9,13H2,1-2H3
• InChIKey: VTRNEUSIFADYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[2-(dimethylamino)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[2-(dimethylamino)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.758311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2803286
• LogD (pH = 7.4): 1.8301345
• Log P: 3.101336
• 摩尔折射率: 99.0359 cm^3
• 极化性: 39.639378 Å^3
• 极化表面积: 35.94 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: 3.17
• LOG S: -3.43
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4