1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 331329
• 分子式: C25H27N7O3
• 平均质量: 473.52698
• 单一同位素质量: 473.21753776
• SMILES: c1(N2C(C(=O)NCCc3nc(no3)c3cnccc3)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C25H27N7O3/c1-3-34-18-8-9-20-19(14-18)16(2)28-25(29-20)32-13-5-7-21(32)24(33)27-12-10-22-30-23(31-35-22)17-6-4-11-26-15-17/h4,6,8-9,11,14-15,21H,3,5,7,10,12-13H2,1-2H3,(H,27,33)
• InChIKey: HUDZKSFLCNRPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrrolidine-2-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}prolinamide

理论计算性质

JChem

• Acid pKa: 14.641435
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.0729666
• LogD (pH = 7.4): 3.1135638
• Log P: 3.1141012
• 摩尔折射率: 141.5775 cm^3
• 极化性: 50.766476 Å^3
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.5
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 6