N-butyl-2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 605119
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1c(C)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CC1C=CS(=O)(=O)C1)Cc1ccccc1C
• InChI: InChI=1S/C18H25NO3S/c1-3-4-10-19(13-17-8-6-5-7-15(17)2)18(20)12-16-9-11-23(21,22)14-16/h5-9,11,16H,3-4,10,12-14H2,1-2H3
• InChIKey: VUYIRXHVFUMVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[(2-methylphenyl)methyl]acetamide
• 别名: N-butyl-2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.785805
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.18817
• LogD (pH = 7.4): 2.1881702
• Log P: 2.1881702
• 摩尔折射率: 93.8095 cm^3
• 极化性: 36.758114 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.7
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 7