N-(2-methoxyethyl)-1-methyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 325744
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2ccccc2n(c1=O)C)Cc1cscc1
• InChI: InChI=1S/C19H20N2O3S/c1-20-17-6-4-3-5-15(17)11-16(18(20)22)19(23)21(8-9-24-2)12-14-7-10-25-13-14/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: ITUZUVRWRQELFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(thiophen-3-ylmethyl)quinoline-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1468005
• LogD (pH = 7.4): 2.1468005
• Log P: 2.1468005
• 摩尔折射率: 98.8469 cm^3
• 极化性: 37.352585 Å^3
• 极化表面积: 49.85 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: 1.99
• LOG S: -3.5
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6