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

• ChemBase编号: 821096
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c(noc2CCN(C(=O)C(N)(C(C)C)C)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)(N)C)C
• InChI: InChI=1S/C25H29N3O2/c1-17(2)25(3,26)24(29)28-15-14-21-20(16-28)23(27-30-21)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,22H,14-16,26H2,1-3H3
• InChIKey: SGQFRVMIPCTHBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0134842
• LogD (pH = 7.4): 2.4750693
• Log P: 3.8446662
• 摩尔折射率: 119.1568 cm^3
• 极化性: 45.83358 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: 3.94
• LOG S: -5.51
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5