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

• ChemBase编号: 690565
• 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@@H](N)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)N
• InChI: InChI=1S/C22H23N3O2/c1-2-19(23)22(26)25-13-12-20-18(14-25)21(24-27-20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,19H,2,12-14,23H2,1H3/t19-/m0/s1
• InChIKey: GMONHECVXGOICA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: (2S)-2-amino-1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• 别名: (2S)-1-(3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)-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): 0.40088472
• LogD (pH = 7.4): 2.010709
• Log P: 3.0847282
• 摩尔折射率: 105.8894 cm^3
• 极化性: 43.167606 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: 2.93
• LOG S: -4.34
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4