6-ethyl-2-methyl-4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 785284
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C21H28N2O2/c1-4-10-25-14-17-8-9-23(13-17)21(24)19-11-15(3)22-20-7-6-16(5-2)12-18(19)20/h6-7,11-12,17H,4-5,8-10,13-14H2,1-3H3
• InChIKey: PDQXCBIIFKMMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[3-(propoxymethyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4113686
• LogD (pH = 7.4): 3.4162953
• Log P: 3.4163585
• 摩尔折射率: 100.9511 cm^3
• 极化性: 39.860813 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6