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

• ChemBase编号: 465263
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n1(ncc(c1)CN1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-21(32)30-11-9-28(10-12-30)17-22-7-8-26-24(15-22)20-29(13-14-33-26)18-23-16-27-31(19-23)25-5-3-2-4-6-25/h2-8,15-16,19H,9-14,17-18,20H2,1H3
• InChIKey: YDBAXPVHUNYCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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-phenylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.08500724
• LogD (pH = 7.4): 2.2178955
• Log P: 2.4111488
• 摩尔折射率: 130.9332 cm^3
• 极化性: 50.737015 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.11
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5