7-(3-chlorophenyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 412322
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1nc([nH]c1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C20H20ClN3O2/c1-13-22-10-18(23-13)12-24-5-6-26-20-16(11-24)7-15(9-19(20)25)14-3-2-4-17(21)8-14/h2-4,7-10,25H,5-6,11-12H2,1H3,(H,22,23)
• InChIKey: AYJDEBALJJIZTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0261714
• LogD (pH = 7.4): 3.2285292
• Log P: 3.3436909
• 摩尔折射率: 102.5027 cm^3
• 极化性: 40.744324 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.44
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3