1-(methoxymethyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclobutane-1-carboxamide

• ChemBase编号: 343987
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)NCCOc2c3nc(ccc3ccc2)C)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H24N2O3/c1-14-7-8-15-5-3-6-16(17(15)21-14)24-12-11-20-18(22)19(13-23-2)9-4-10-19/h3,5-8H,4,9-13H2,1-2H3,(H,20,22)
• InChIKey: PANKZHTWKLXFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.506976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2652948
• LogD (pH = 7.4): 2.2691474
• Log P: 2.2691967
• 摩尔折射率: 91.4547 cm^3
• 极化性: 37.13275 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.97
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7