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

• ChemBase编号: 695780
• 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)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)[C@H](N)C
• InChI: InChI=1S/C22H23N3O2/c1-15(23)22(26)25-13-12-19-18(14-25)21(24-27-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20H,12-14,23H2,1H3/t15-/m1/s1
• InChIKey: HJNKHEHJVISUHX-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12551735
• LogD (pH = 7.4): 1.5041633
• Log P: 2.5244052
• 摩尔折射率: 105.4479 cm^3
• 极化性: 40.3031 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: 2.72
• LOG S: -4.16
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4