(2S)-2-amino-3-(4-hydroxyphenyl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 326629
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H](Cc1ccc(cc1)O)N)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCc2c(C1)c(no2)c1ccccc1)N
• InChI: InChI=1S/C21H21N3O3/c22-18(12-14-6-8-16(25)9-7-14)21(26)24-11-10-19-17(13-24)20(23-27-19)15-4-2-1-3-5-15/h1-9,18,25H,10-13,22H2/t18-/m0/s1
• InChIKey: YTPISOKQMMCIBV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-hydroxyphenyl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(4-hydroxyphenyl)-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 4-[(2S)-2-amino-3-oxo-3-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)propyl]phenol

理论计算性质

JChem

• Acid pKa: 9.518382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14199919
• LogD (pH = 7.4): 1.5480541
• Log P: 2.1076763
• 摩尔折射率: 102.8291 cm^3
• 极化性: 40.512466 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.88
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4