2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 437771
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(CCc1ccncc1)C
• Canonical SMILES: O=C(N(CCc1ccncc1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H18N2O3S/c1-16(8-4-12-2-6-15-7-3-12)14(17)10-13-5-9-20(18,19)11-13/h2-3,5-7,9,13H,4,8,10-11H2,1H3
• InChIKey: WWNKODOBFRVXEO-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-methyl-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.811527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6944541
• LogD (pH = 7.4): -0.5798976
• Log P: -0.5781614
• 摩尔折射率: 77.4928 cm^3
• 极化性: 30.437159 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.65
• LOG S: -0.8
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5