1-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 727469
• 分子式: C25H26F3N3O3
• 平均质量: 473.4874496
• 单一同位素质量: 473.19262637
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O3/c1-24(33,8-11-31-10-3-9-29-31)20-6-7-22-19(16-20)17-30(12-13-34-22)23(32)15-18-4-2-5-21(14-18)25(26,27)28/h2-7,9-10,14,16,33H,8,11-13,15,17H2,1H3
• InChIKey: WCWGQBDHIRMOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{7-[2-hydroxy-4-(pyrazol-1-yl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 4-(1H-pyrazol-1-yl)-2-(4-{[3-(trifluoromethyl)phenyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-butanol

理论计算性质

JChem

• Acid pKa: 14.252949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3869276
• LogD (pH = 7.4): 3.3870618
• Log P: 3.3870637
• 摩尔折射率: 133.0438 cm^3
• 极化性: 45.626083 Å^3
• 极化表面积: 67.59 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: 4.65
• LOG S: -6.78
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6