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

• ChemBase编号: 494660
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H31N5O3/c1-17(2)28-16-21(13-24-28)23(30)27-10-11-31-22-5-4-19(12-20(22)15-27)14-25-6-8-26(9-7-25)18(3)29/h4-5,12-13,16-17H,6-11,14-15H2,1-3H3
• InChIKey: GCBFQNWGYBZCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[1-(propan-2-yl)-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-isopropylpyrazole-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-isopropyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27566567
• LogD (pH = 7.4): 0.8151327
• Log P: 0.8831689
• 摩尔折射率: 130.9714 cm^3
• 极化性: 45.390053 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.76
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3