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

• ChemBase编号: 767940
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc2CCN(C(=O)[C@H](N)C(C)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC([C@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)N)C
• InChI: InChI=1S/C23H25N3O2/c1-15(2)21(24)23(27)26-13-12-20-19(14-26)22(25-28-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,21H,12-14,24H2,1-2H3/t21-/m1/s1
• InChIKey: GSZHYRPZWASUHU-OAQYLSRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73056686
• LogD (pH = 7.4): 2.3153584
• Log P: 3.449701
• 摩尔折射率: 110.361 cm^3
• 极化性: 45.01434 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.74
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4