N-[2-(2-ethylphenoxy)ethyl]-N-methylquinoline-6-carboxamide

• ChemBase编号: 631142
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C(=O)(c1cc2c(nccc2)cc1)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C21H22N2O2/c1-3-16-7-4-5-9-20(16)25-14-13-23(2)21(24)18-10-11-19-17(15-18)8-6-12-22-19/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: PYVPPAURNUDVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methylquinoline-6-carboxamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methylquinoline-6-carboxamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methylquinoline-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0176454
• LogD (pH = 7.4): 4.0307627
• Log P: 4.0309324
• 摩尔折射率: 99.0455 cm^3
• 极化性: 39.21234 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: 4.08
• LOG S: -5.12
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6