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

• ChemBase编号: 430545
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H22ClN3O2/c1-14-18(11-24(2)23-14)13-25-6-7-27-21-17(12-25)8-16(10-20(21)26)15-4-3-5-19(22)9-15/h3-5,8-11,26H,6-7,12-13H2,1-2H3
• InChIKey: OJYXVWKGNBAWKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4812546
• LogD (pH = 7.4): 3.7132578
• Log P: 3.8168545
• 摩尔折射率: 119.1243 cm^3
• 极化性: 42.4961 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.8
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3