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

• ChemBase编号: 710723
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](NC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-16(24-2)23(27)26-14-13-20-19(15-26)22(25-28-20)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,21,24H,13-15H2,1-2H3/t16-/m0/s1
• InChIKey: IJTNCFBXBABWGT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(methylamino)propan-1-one
• IUPAC传统名: (2S)-1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(methylamino)propan-1-one
• 别名: (2S)-1-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-methyl-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): -0.061258227
• LogD (pH = 7.4): 1.4389938
• Log P: 2.9569855
• 摩尔折射率: 110.2225 cm^3
• 极化性: 42.14631 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5