2,2-diphenyl-1-(4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-ol

• ChemBase编号: 487839
• 分子式: C29H25N5O3
• 平均质量: 491.5405
• 单一同位素质量: 491.19573969
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C29H25N5O3/c35-26(25(20-8-3-1-4-9-20)21-10-5-2-6-11-21)22-12-13-24-23(18-22)19-33(16-17-37-24)28(36)27-31-29-30-14-7-15-34(29)32-27/h1-15,18,25-26,35H,16-17,19H2
• InChIKey: KUBNLIKDKLKHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-1-(4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-ol
• IUPAC传统名: 2,2-diphenyl-1-(4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)ethanol
• 别名: 2,2-diphenyl-1-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.012885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5315638
• LogD (pH = 7.4): 4.5315638
• Log P: 4.5315638
• 摩尔折射率: 151.6647 cm^3
• 极化性: 52.82987 Å^3
• 极化表面积: 92.85 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: 7
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.2
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5