2-phenyl-1-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-ol

• ChemBase编号: 459039
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1(c(CN2Cc3cc(C(Cc4ccccc4)O)ccc3OCC2)ccc1)c1ncccn1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C26H26N4O2/c31-24(16-20-6-2-1-3-7-20)21-9-10-25-22(17-21)18-29(14-15-32-25)19-23-8-4-13-30(23)26-27-11-5-12-28-26/h1-13,17,24,31H,14-16,18-19H2
• InChIKey: WDWFVBDXPUIVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-ol
• IUPAC传统名: 2-phenyl-1-(4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)ethanol
• 别名: 2-phenyl-1-(4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8446977
• LogD (pH = 7.4): 4.1344724
• Log P: 4.2522664
• 摩尔折射率: 135.8014 cm^3
• 极化性: 48.10638 Å^3
• 极化表面积: 63.41 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: 3.35
• LOG S: -4.25
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6