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

• ChemBase编号: 528708
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](NC)CO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)CO
• InChI: InChI=1S/C22H23N3O3/c1-23-19(14-26)22(27)25-12-11-20-18(13-25)21(24-28-20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,19,23,26H,11-14H2,1H3/t19-/m0/s1
• InChIKey: HMCGZDQVHINVKP-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9108095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7512148
• LogD (pH = 7.4): 0.95854515
• Log P: 1.9478763
• 摩尔折射率: 107.6837 cm^3
• 极化性: 43.74814 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.01
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5