1-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol

• ChemBase编号: 449616
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: CCn1nc(c(c1C)CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)C
• InChI: InChI=1S/C26H33N3O2/c1-4-29-20(3)24(19(2)27-29)18-28-14-15-31-26-13-11-22(16-23(26)17-28)25(30)12-10-21-8-6-5-7-9-21/h5-9,11,13,16,25,30H,4,10,12,14-15,17-18H2,1-3H3
• InChIKey: GKKWJGDZVVFWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol
• IUPAC传统名: 1-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol
• 别名: 1-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.456008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4997692
• LogD (pH = 7.4): 3.9736087
• Log P: 4.175639
• 摩尔折射率: 137.5554 cm^3
• 极化性: 48.3593 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.65
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6