2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 439892
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H18N2O3S/c1-19(17(20)10-13-7-9-23(21,22)12-13)11-14-4-2-6-16-15(14)5-3-8-18-16/h2-9,13H,10-12H2,1H3
• InChIKey: LKFHKGJVNMMRHN-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-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.796967
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49041918
• LogD (pH = 7.4): 0.5082716
• Log P: 0.50850445
• 摩尔折射率: 88.816 cm^3
• 极化性: 36.07917 Å^3
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.17
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4