2-{[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 633434
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c12c(noc1CCN(C2)Cc1ncccn1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CC2)Cc1ncccn1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-3-8-18(9-4-1)23(19-10-5-2-6-11-19)24-20-16-28(15-12-21(20)29-27-24)17-22-25-13-7-14-26-22/h1-11,13-14,23H,12,15-17H2
• InChIKey: VHTYDFWMISIODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-{[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 3-(diphenylmethyl)-5-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9408882
• LogD (pH = 7.4): 4.0396433
• Log P: 4.041059
• 摩尔折射率: 114.1107 cm^3
• 极化性: 43.147644 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 3.52
• LOG S: -3.99
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5