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

• ChemBase编号: 621253
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc1CCN(C2)CCC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c23-20(26)12-14-25-13-11-19-18(15-25)22(24-27-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H2,23,26)
• InChIKey: UPLJONJWZKXXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: 3-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• 别名: 3-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.427126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41421768
• LogD (pH = 7.4): 2.10889
• Log P: 2.5609298
• 摩尔折射率: 105.9293 cm^3
• 极化性: 40.226074 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.49
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6