2,6-dimethyl-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}quinoline

• ChemBase编号: 653817
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1C(c2noc(c2)C(C)C)CCC1)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C22H25N3O2/c1-13(2)21-12-19(24-27-21)20-6-5-9-25(20)22(26)17-11-15(4)23-18-8-7-14(3)10-16(17)18/h7-8,10-13,20H,5-6,9H2,1-4H3
• InChIKey: JAIOFWCOJRLBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}quinoline
• IUPAC传统名: 4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 4-{[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9440598
• LogD (pH = 7.4): 3.9489229
• Log P: 3.948985
• 摩尔折射率: 105.4478 cm^3
• 极化性: 40.9642 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3