2,7,8-trimethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 788337
• 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(c(cc3)C)C)C(c2nonc2C)CCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2c2nonc2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O2/c1-11-7-8-15-16(10-12(2)21-18(15)13(11)3)20(25)24-9-5-6-17(24)19-14(4)22-26-23-19/h7-8,10,17H,5-6,9H2,1-4H3
• InChIKey: OUUJAXBRXKMBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 2,7,8-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): 2.7221518
• LogD (pH = 7.4): 2.7309072
• Log P: 2.73102
• 摩尔折射率: 99.8638 cm^3
• 极化性: 38.17153 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