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

• ChemBase编号: 851096
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: n1(ncc(c1)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H24ClN3O2/c1-15(2)26-13-16(11-24-26)12-25-6-7-28-22-19(14-25)8-18(10-21(22)27)17-4-3-5-20(23)9-17/h3-5,8-11,13,15,27H,6-7,12,14H2,1-2H3
• InChIKey: LVFCBTVZVJDYRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.402215
• LogD (pH = 7.4): 4.402733
• Log P: 4.458867
• 摩尔折射率: 123.7002 cm^3
• 极化性: 44.420387 Å^3
• 极化表面积: 50.52 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: 3.24
• LOG S: -3.86
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4