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

• ChemBase编号: 486523
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: N1(C(=O)Cc2sccc2)Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C)Cc1cccs1
• InChI: InChI=1S/C22H25N3O3S/c1-22(27,7-10-25-9-3-8-23-25)18-5-6-20-17(14-18)16-24(11-12-28-20)21(26)15-19-4-2-13-29-19/h2-6,8-9,13-14,27H,7,10-12,15-16H2,1H3
• InChIKey: YXQIQJVWMHBZGB-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-(thiophen-2-yl)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-(thiophen-2-yl)ethanone
• 别名: 4-(1H-pyrazol-1-yl)-2-[4-(2-thienylacetyl)-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): 2.4219606
• LogD (pH = 7.4): 2.4220948
• Log P: 2.4220965
• 摩尔折射率: 123.96 cm^3
• 极化性: 43.249737 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.24
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6