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

• ChemBase编号: 606043
• 分子式: C30H26N4O3
• 平均质量: 490.55244
• 单一同位素质量: 490.20049071
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(C(c1ccccc1)c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C30H26N4O3/c35-28(27(21-8-3-1-4-9-21)22-10-5-2-6-11-22)23-12-13-26-24(18-23)20-33(16-17-37-26)30(36)25-19-32-34-15-7-14-31-29(25)34/h1-15,18-19,27-28,35H,16-17,20H2
• InChIKey: VEBMXPMQXAIGRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.150567
• LogD (pH = 7.4): 4.1505704
• Log P: 4.1505704
• 摩尔折射率: 152.1725 cm^3
• 极化性: 53.69451 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.41
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5