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

• ChemBase编号: 499762
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c12c(noc2CCN(C1)C(=O)C1(O)CCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C1(O)CCCC1)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O3/c27-23(24(28)13-4-5-14-24)26-15-12-21-20(16-26)22(25-29-21)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,28H,4-5,12-16H2
• InChIKey: ONNJXOMOOQTXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopentan-1-ol
• IUPAC传统名: 1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopentan-1-ol
• 别名: 1-[(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)carbonyl]cyclopentanol

理论计算性质

JChem

• Acid pKa: 12.808822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6831722
• LogD (pH = 7.4): 3.6831708
• Log P: 3.6831725
• 摩尔折射率: 111.667 cm^3
• 极化性: 45.18022 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.57
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3