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

• ChemBase编号: 854812
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c12c(noc2CCN(C1)C(=O)Cn1ncnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C23H21N5O2/c29-21(14-28-16-24-15-25-28)27-12-11-20-19(13-27)23(26-30-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,22H,11-14H2
• InChIKey: BJRDQYMIDMXNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 3-(diphenylmethyl)-5-(1H-1,2,4-triazol-1-ylacetyl)-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): 2.295481
• LogD (pH = 7.4): 2.2956834
• Log P: 2.295686
• 摩尔折射率: 125.1707 cm^3
• 极化性: 42.457726 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.03
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5