4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 703061
• 分子式: C25H21N3O2
• 平均质量: 395.45314
• 单一同位素质量: 395.16337693
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccncc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C25H21N3O2/c29-25(20-11-14-26-15-12-20)28-16-13-22-21(17-28)24(27-30-22)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,14-15,23H,13,16-17H2
• InChIKey: DOGOPAOCEWEQIU-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]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 4-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 3-(diphenylmethyl)-5-isonicotinoyl-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): 3.5134673
• LogD (pH = 7.4): 3.5162373
• Log P: 3.5162728
• 摩尔折射率: 116.1079 cm^3
• 极化性: 43.571682 Å^3
• 极化表面积: 59.23 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: 3.0
• LOG S: -5.11
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4