2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-ethylpropanamide

• ChemBase编号: 708355
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(noc2CCN(C1)C(C(=O)NCC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O2/c1-3-25-24(28)17(2)27-15-14-21-20(16-27)23(26-29-21)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,22H,3,14-16H2,1-2H3,(H,25,28)
• InChIKey: LHCINUAGTFMPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-ethylpropanamide
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-ethylpropanamide
• 别名: 2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-ethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5973203
• LogD (pH = 7.4): 3.438871
• Log P: 3.4731653
• 摩尔折射率: 115.3691 cm^3
• 极化性: 43.912495 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.947131

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.38
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6