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

• ChemBase编号: 605007
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(noc1CCN(C2)CCC(=O)NCC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)CCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-2-25-22(28)14-16-27-15-13-21-20(17-27)24(26-29-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,23H,2,13-17H2,1H3,(H,25,28)
• InChIKey: PJQHHUSHFNASIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9485501
• LogD (pH = 7.4): 2.6572604
• Log P: 3.141414
• 摩尔折射率: 115.5746 cm^3
• 极化性: 43.9125 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.71
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7