4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 518431
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c1-3-22-12-14-7-6-10-20(14)18(21)16-11-13(2)19-17-9-5-4-8-15(16)17/h4-5,8-9,11,14H,3,6-7,10,12H2,1-2H3
• InChIKey: LARQRHYKMLCZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 4-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2-methylquinoline
• 别名: 4-{[2-(ethoxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3318417
• LogD (pH = 7.4): 2.3356118
• Log P: 2.33566
• 摩尔折射率: 86.4459 cm^3
• 极化性: 34.406822 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.71
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4