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

• ChemBase编号: 666010
• 分子式: C15H21NO4S2
• 平均质量: 343.46154
• 单一同位素质量: 343.09120016
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CC1C=CS(=O)(=O)C1)Cc1sccc1C
• InChI: InChI=1S/C15H21NO4S2/c1-12-3-7-21-14(12)10-16(5-6-20-2)15(17)9-13-4-8-22(18,19)11-13/h3-4,7-8,13H,5-6,9-11H2,1-2H3
• InChIKey: MQRXOCZSZPINKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.775441
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7301769
• LogD (pH = 7.4): 0.73017704
• Log P: 0.73017704
• 摩尔折射率: 87.8693 cm^3
• 极化性: 34.326984 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.41
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7