N-methyl-5-[(methylsulfanyl)methyl]-N-[2-(oxan-4-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 555365
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: c1(C(=O)N(CCC2CCOCC2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C15H23NO3S/c1-16(8-5-12-6-9-18-10-7-12)15(17)14-4-3-13(19-14)11-20-2/h3-4,12H,5-11H2,1-2H3
• InChIKey: LGXHXAPZEVMDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-[2-(oxan-4-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(methylsulfanyl)methyl]-N-[2-(oxan-4-yl)ethyl]furan-2-carboxamide
• 别名: N-methyl-5-[(methylthio)methyl]-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7550092
• LogD (pH = 7.4): 1.7550092
• Log P: 1.7550092
• 摩尔折射率: 82.8192 cm^3
• 极化性: 31.48734 Å^3
• 极化表面积: 42.68 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: 1.27
• LOG S: -2.53
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5