2,6,8-trimethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 622075
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)C(c2nonc2C)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C20H22N4O2/c1-11-8-12(2)18-15(9-11)16(10-13(3)21-18)20(25)24-7-5-6-17(24)19-14(4)22-26-23-19/h8-10,17H,5-7H2,1-4H3
• InChIKey: NQAOXFXIXBGCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,6,8-trimethyl-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): 2.7261436
• LogD (pH = 7.4): 2.7309582
• Log P: 2.73102
• 摩尔折射率: 99.8638 cm^3
• 极化性: 38.17173 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: 1.91
• LOG S: -3.39
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2