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

• ChemBase编号: 588905
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12c(noc1CCN(C2)CCn1ncnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CC2)CCn1cncn1)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-3-7-18(8-4-1)22(19-9-5-2-6-10-19)23-20-15-27(12-11-21(20)29-26-23)13-14-28-17-24-16-25-28/h1-10,16-17,22H,11-15H2
• InChIKey: WHPUKDIJGXGCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1,2,4-triazole
• 别名: 3-(diphenylmethyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-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): 1.6391534
• LogD (pH = 7.4): 3.0357993
• Log P: 3.1959376
• 摩尔折射率: 125.4896 cm^3
• 极化性: 42.615685 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.38
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6