2,6-dimethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 727898
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C(c2nonc2C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C19H20N4O2/c1-11-6-7-16-14(9-11)15(10-12(2)20-16)19(24)23-8-4-5-17(23)18-13(3)21-25-22-18/h6-7,9-10,17H,4-5,8H2,1-3H3
• InChIKey: XMDNGYQPMJDHNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2126756
• LogD (pH = 7.4): 2.2175362
• Log P: 2.2175987
• 摩尔折射率: 94.8226 cm^3
• 极化性: 36.40773 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.89
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2