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

• ChemBase编号: 413118
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: n1(nc(c(c1C)CC(=O)N1Cc2c(OCC1)ccc(CN1C(CO)CCCC1)c2)C)c1ccccc1
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C29H36N4O3/c1-21-27(22(2)33(30-21)25-8-4-3-5-9-25)17-29(35)32-14-15-36-28-12-11-23(16-24(28)19-32)18-31-13-7-6-10-26(31)20-34/h3-5,8-9,11-12,16,26,34H,6-7,10,13-15,17-20H2,1-2H3
• InChIKey: QSTUZLZEHVGFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(7-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(7-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: [1-({4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32174394
• LogD (pH = 7.4): 2.0678828
• Log P: 3.2248585
• 摩尔折射率: 142.8381 cm^3
• 极化性: 55.189632 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.18
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6