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

• ChemBase编号: 489972
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(CC(=O)N2Cc3cc(C(CCn4nccc4)(O)C)ccc3OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C23H28N4O4/c1-16-20(17(2)31-25-16)14-22(28)26-11-12-30-21-6-5-19(13-18(21)15-26)23(3,29)7-10-27-9-4-8-24-27/h4-6,8-9,13,29H,7,10-12,14-15H2,1-3H3
• InChIKey: YNPFVKLVHBPDNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2045087
• LogD (pH = 7.4): 1.2046897
• Log P: 1.204692
• 摩尔折射率: 128.2533 cm^3
• 极化性: 44.12436 Å^3
• 极化表面积: 93.62 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: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.89
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 6