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

• ChemBase编号: 720329
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C24H22N4O2/c29-22-12-19(18-7-4-8-25-13-18)11-20-15-28(9-10-30-24(20)22)16-21-14-26-27-23(21)17-5-2-1-3-6-17/h1-8,11-14,29H,9-10,15-16H2,(H,26,27)
• InChIKey: JGEXOVHWRPVSSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.605283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0117195
• LogD (pH = 7.4): 3.5487483
• Log P: 3.773167
• 摩尔折射率: 117.1193 cm^3
• 极化性: 47.240597 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.81
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4