N-methyl-5-[(methylsulfanyl)methyl]-N-(quinolin-5-ylmethyl)furan-2-carboxamide

• ChemBase编号: 440277
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H18N2O2S/c1-20(18(21)17-9-8-14(22-17)12-23-2)11-13-5-3-7-16-15(13)6-4-10-19-16/h3-10H,11-12H2,1-2H3
• InChIKey: SKSODXYUKBRGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-(quinolin-5-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(methylsulfanyl)methyl]-N-(quinolin-5-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-5-[(methylthio)methyl]-N-(5-quinolinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8306518
• LogD (pH = 7.4): 2.8485024
• Log P: 2.848735
• 摩尔折射率: 93.3816 cm^3
• 极化性: 36.667168 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.39
• LOG S: -3.62
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5