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

• ChemBase编号: 343255
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: n1(ncc(c1)CN1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C27H35N5O3/c1-34-27-5-3-2-4-25(27)32-20-23(17-28-32)19-31-13-15-35-26-7-6-22(16-24(26)21-31)18-30-10-8-29(9-11-30)12-14-33/h2-7,16-17,20,33H,8-15,18-19,21H2,1H3
• InChIKey: HFQNEBGDRMXWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethanol
• 别名: 2-{4-[(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5200888
• LogD (pH = 7.4): 1.4767687
• Log P: 2.336481
• 摩尔折射率: 139.4175 cm^3
• 极化性: 54.192722 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.68
• LOG S: -2.06
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7