N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 377906
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C16H20N2O2S/c1-4-12-5-6-13(17-9-12)10-18(2)16(19)15-8-7-14(20-15)11-21-3/h5-9H,4,10-11H2,1-3H3
• InChIKey: YSIBVVYHIUOHMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.01

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4640408
• LogD (pH = 7.4): 2.512217
• Log P: 2.51287
• 摩尔折射率: 86.4234 cm^3
• 极化性: 32.757736 Å^3
• 极化表面积: 46.34 Å^2