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

• ChemBase编号: 745959
• 分子式: C25H23N3O
• 平均质量: 381.46962
• 单一同位素质量: 381.18411237
• SMILES: c12c(noc1CCN(C2)Cc1ccncc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CC2)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C25H23N3O/c1-3-7-20(8-4-1)24(21-9-5-2-6-10-21)25-22-18-28(16-13-23(22)29-27-25)17-19-11-14-26-15-12-19/h1-12,14-15,24H,13,16-18H2
• InChIKey: TUQNHEJHLAYPJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6804945
• LogD (pH = 7.4): 4.023571
• Log P: 4.159677
• 摩尔折射率: 115.7788 cm^3
• 极化性: 44.055763 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.47
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5