2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 601946
• 分子式: C33H36N4O4
• 平均质量: 552.66334
• 单一同位素质量: 552.27365565
• SMILES: n1(nc(c(c1C)CC(=O)N1Cc2c(c(cc(c2)c2cnccc2)OCC2OCCCC2)OCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccnc1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C33H36N4O4/c1-23-30(24(2)37(35-23)28-10-4-3-5-11-28)19-32(38)36-14-16-40-33-27(21-36)17-26(25-9-8-13-34-20-25)18-31(33)41-22-29-12-6-7-15-39-29/h3-5,8-11,13,17-18,20,29H,6-7,12,14-16,19,21-22H2,1-2H3
• InChIKey: YOEFHOUYFTXCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[9-(oxan-2-ylmethoxy)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-7-(3-pyridinyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1382303
• LogD (pH = 7.4): 4.197645
• Log P: 4.19847
• 摩尔折射率: 158.4891 cm^3
• 极化性: 62.630196 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.14
• LOG S: -7.52
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7