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

• ChemBase编号: 668780
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN3O2/c1-2-6-26-14-16(12-24-26)13-25-7-8-28-22-19(15-25)9-18(11-21(22)27)17-4-3-5-20(23)10-17/h2-5,9-12,14,27H,1,6-8,13,15H2
• InChIKey: VWIWQKROHCNNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-{[1-(prop-2-en-1-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-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-allyl-1H-pyrazol-4-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.642551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2962089
• LogD (pH = 7.4): 4.3518853
• Log P: 4.416734
• 摩尔折射率: 123.6955 cm^3
• 极化性: 44.262436 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.8
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5