N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 341144
• 分子式: C14H18N2O2S2
• 平均质量: 310.43492
• 单一同位素质量: 310.08096983
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C14H18N2O2S2/c1-10-13(20-9-15-10)6-7-16(2)14(17)12-5-4-11(18-12)8-19-3/h4-5,9H,6-8H2,1-3H3
• InChIKey: PBBDCXFUGOONCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-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): 1.9020163
• LogD (pH = 7.4): 1.9023399
• Log P: 1.9023441
• 摩尔折射率: 83.9097 cm^3
• 极化性: 31.466255 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: 1.62
• LOG S: -2.85
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6