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

• ChemBase编号: 356554
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O3/c1-26(32,9-12-30-11-4-10-28-30)21-7-8-24-20(15-21)18-29(13-14-33-24)25(31)16-19-17-27-23-6-3-2-5-22(19)23/h2-8,10-11,15,17,27,32H,9,12-14,16,18H2,1H3
• InChIKey: HVJKOJCIXVHQLF-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-(1H-indol-3-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-(1H-indol-3-yl)ethanone
• 别名: 2-[4-(1H-indol-3-ylacetyl)-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: 14.246195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6078413
• LogD (pH = 7.4): 2.6079755
• Log P: 2.6079772
• 摩尔折射率: 138.1566 cm^3
• 极化性: 49.78588 Å^3
• 极化表面积: 83.38 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: 2
• Log P: 3.76
• LOG S: -5.98
• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 6