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

• ChemBase编号: 434452
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc1CCN(C2)C(=O)CCN)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NCCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c23-13-11-20(26)25-14-12-19-18(15-25)22(24-27-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15,23H2
• InChIKey: SGGRUQMRANRSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7413971
• LogD (pH = 7.4): 0.4813449
• Log P: 2.1926537
• 摩尔折射率: 105.6534 cm^3
• 极化性: 40.3031 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: 2.48
• LOG S: -3.95
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5