5-(methoxymethyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 526518
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H20N2O3S/c1-21(19(22)17-9-7-14(25-17)12-23-2)11-13-6-8-16(24-3)18-15(13)5-4-10-20-18/h4-10H,11-12H2,1-3H3
• InChIKey: JQAWFRUDIPFJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylthiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.916357
• LogD (pH = 7.4): 2.916787
• Log P: 2.9167924
• 摩尔折射率: 98.168 cm^3
• 极化性: 38.60901 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6