3-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridazine

• ChemBase编号: 735594
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-17-12-13-22(26-25-17)28-15-14-21-20(16-28)24(27-29-21)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,23H,14-16H2,1H3
• InChIKey: RESLHDOJEYGVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridazine
• IUPAC传统名: 3-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridazine
• 别名: 3-(diphenylmethyl)-5-(6-methylpyridazin-3-yl)-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): 4.041831
• LogD (pH = 7.4): 4.071984
• Log P: 4.072382
• 摩尔折射率: 116.433 cm^3
• 极化性: 42.683212 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.03
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4