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

• ChemBase编号: 748672
• 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](N)CO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C22H23N3O3/c23-18(14-26)22(27)25-12-11-19-17(13-25)21(24-28-19)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,18,20,26H,11-14,23H2/t18-/m0/s1
• InChIKey: IKWSBTLTPXPIFF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one
• IUPAC传统名: (2S)-2-amino-1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one
• 别名: (2S)-2-amino-3-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.917667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78566545
• LogD (pH = 7.4): 0.90289366
• Log P: 1.4774952
• 摩尔折射率: 106.9916 cm^3
• 极化性: 40.921402 Å^3
• 极化表面积: 92.59 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: 2.39
• LOG S: -3.99
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5