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

• ChemBase编号: 751644
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c12c(noc2CCN(C(=O)c2c(nco2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c1-15-22(28-14-24-15)23(27)26-12-11-20-19(13-26)21(25-29-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3
• InChIKey: RRXNBADDYIILLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-oxazole
• IUPAC传统名: 4-methyl-5-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-oxazole
• 别名: 3-(4-biphenylyl)-5-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-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): 2.7650082
• LogD (pH = 7.4): 2.7650087
• Log P: 2.7650087
• 摩尔折射率: 109.3607 cm^3
• 极化性: 43.184338 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.9
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3