2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 594603
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(C(=O)N)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15(22(23)26)25-13-12-19-18(14-25)21(24-27-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20H,12-14H2,1H3,(H2,23,26)
• InChIKey: BELOWLMXSQEPCJ-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]propanamide
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.377213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.249344
• LogD (pH = 7.4): 2.8744662
• Log P: 2.8926814
• 摩尔折射率: 105.7238 cm^3
• 极化性: 40.22607 Å^3
• 极化表面积: 72.36 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: 2.69
• LOG S: -4.13
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5