1-[4-({4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 701896
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H31N5O4/c1-20(33)30-11-9-29(10-12-30)17-21-7-8-25-22(15-21)18-31(13-14-36-25)27(34)23-16-28-32(19-23)24-5-3-4-6-26(24)35-2/h3-8,15-16,19H,9-14,17-18H2,1-2H3
• InChIKey: UXZLFOKRDASBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-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): 0.4512455
• LogD (pH = 7.4): 1.542037
• Log P: 1.6100731
• 摩尔折射率: 137.7255 cm^3
• 极化性: 52.724827 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.66
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 4