6-ethyl-N-[1-(methoxymethyl)cyclopentyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 414568
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H26N2O2/c1-4-15-7-8-18-16(12-15)17(11-14(2)21-18)19(23)22-20(13-24-3)9-5-6-10-20/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(H,22,23)
• InChIKey: SOTKFIVPZHWXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[1-(methoxymethyl)cyclopentyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[1-(methoxymethyl)cyclopentyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[1-(methoxymethyl)cyclopentyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.357438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5207725
• LogD (pH = 7.4): 3.526005
• Log P: 3.526072
• 摩尔折射率: 95.5344 cm^3
• 极化性: 38.01575 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.61
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5