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

• ChemBase编号: 408483
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(c([nH]nc1C)C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H22ClN3O2/c1-13-19(14(2)24-23-13)12-25-6-7-27-21-17(11-25)8-16(10-20(21)26)15-4-3-5-18(22)9-15/h3-5,8-10,26H,6-7,11-12H2,1-2H3,(H,23,24)
• InChIKey: DRVNFZPCAITKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(3,5-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: 9.643439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3800185
• LogD (pH = 7.4): 3.7436328
• Log P: 3.8927398
• 摩尔折射率: 109.058 cm^3
• 极化性: 42.498074 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: 3.43
• LOG S: -3.92
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3