cyclohexyl(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 576672
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: n1(c(CN2Cc3cc(C(C4CCCCC4)O)ccc3OCC2)ccc1)c1cnccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1cccnc1)C1CCCCC1
• InChI: InChI=1S/C26H31N3O2/c30-26(20-6-2-1-3-7-20)21-10-11-25-22(16-21)18-28(14-15-31-25)19-24-9-5-13-29(24)23-8-4-12-27-17-23/h4-5,8-13,16-17,20,26,30H,1-3,6-7,14-15,18-19H2
• InChIKey: DBTSUSKIZSSEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexyl(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: cyclohexyl(4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: cyclohexyl(4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.211628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6800177
• LogD (pH = 7.4): 4.207619
• Log P: 4.3804674
• 摩尔折射率: 133.4116 cm^3
• 极化性: 48.644066 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -3.82
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5