N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 558708
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C17H22N2O2S/c1-12-7-8-18-14(9-12)10-13(2)19(3)17(20)16-6-5-15(21-16)11-22-4/h5-9,13H,10-11H2,1-4H3
• InChIKey: DALKAZCLTMKULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5246294
• LogD (pH = 7.4): 2.7186906
• Log P: 2.721889
• 摩尔折射率: 90.9406 cm^3
• 极化性: 34.598335 Å^3
• 极化表面积: 46.34 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: 1.9
• LOG S: -1.84
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6