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

• ChemBase编号: 324340
• 分子式: C25H23N3O
• 平均质量: 381.46962
• 单一同位素质量: 381.18411237
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CC2)Cc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H23N3O/c1-3-9-19(10-4-1)24(20-11-5-2-6-12-20)25-22-18-28(16-14-23(22)29-27-25)17-21-13-7-8-15-26-21/h1-13,15,24H,14,16-18H2
• InChIKey: LNOPOBREZWEQMU-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}pyridine
• IUPAC传统名: 2-{[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-(diphenylmethyl)-5-(2-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): 3.527187
• LogD (pH = 7.4): 4.2188444
• Log P: 4.241149
• 摩尔折射率: 115.2566 cm^3
• 极化性: 44.05689 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: -4.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5