N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 460610
• 分子式: C16H19NO4S
• 平均质量: 321.39136
• 单一同位素质量: 321.10347909
• SMILES: c1(C(=O)N(Cc2cc(c(cc2)OC)O)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1ccc(c(c1)O)OC)C
• InChI: InChI=1S/C16H19NO4S/c1-17(9-11-4-6-14(20-2)13(18)8-11)16(19)15-7-5-12(21-15)10-22-3/h4-8,18H,9-10H2,1-3H3
• InChIKey: JEOZGRWNHLTWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(3-hydroxy-4-methoxybenzyl)-N-methyl-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 9.8502035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2298245
• LogD (pH = 7.4): 2.2283168
• Log P: 2.2298439
• 摩尔折射率: 87.9044 cm^3
• 极化性: 33.19666 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.13
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6