N-cyclopropyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide

• ChemBase编号: 389317
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(noc1CCN(C2)CC(=O)NC1CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-22(24-19-10-11-19)15-26-13-12-21-20(14-26)23(25-28-21)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,24,27)
• InChIKey: JJPFHCRMEFKJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• 别名: 2-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.113386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8542751
• LogD (pH = 7.4): 2.9767737
• Log P: 3.0509584
• 摩尔折射率: 109.2553 cm^3
• 极化性: 44.192966 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5