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

• ChemBase编号: 539523
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)C(N)(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-22(2,23)21(26)25-13-12-19-18(14-25)20(24-27-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,12-14,23H2,1-2H3
• InChIKey: YHAWRVVWKQXKHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21458475
• LogD (pH = 7.4): 1.7422143
• Log P: 2.9949718
• 摩尔折射率: 106.0787 cm^3
• 极化性: 43.167606 Å^3
• 极化表面积: 72.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.18
• 极化表面积: 72.36 Å^2