N-(furan-2-ylmethyl)-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 775696
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(n(ccn1)C)SCC(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(N(Cc1ccco1)C)CSc1nccn1C
• InChI: InChI=1S/C12H15N3O2S/c1-14-6-5-13-12(14)18-9-11(16)15(2)8-10-4-3-7-17-10/h3-7H,8-9H2,1-2H3
• InChIKey: XCQQDMRAVZVIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-2-[(1-methylimidazol-2-yl)sulfanyl]acetamide
• 别名: N-(2-furylmethyl)-N-methyl-2-[(1-methyl-1H-imidazol-2-yl)thio]acetamide

理论计算性质

JChem

• Log P: 0.9826977
• 摩尔折射率: 70.993 cm^3
• 极化性: 27.031277 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.708998
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.823561
• LogD (pH = 7.4): 0.98018384

Provided by Chembridge

• Log P: 1.0
• LOG S: -2.26
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0