N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 768568
• 分子式: C15H16N2O4S
• 平均质量: 320.36354
• 单一同位素质量: 320.083078
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H16N2O4S/c1-17-13-4-3-12(21-2)7-10(13)8-14(17)15(18)16-11-5-6-22(19,20)9-11/h3-8,11H,9H2,1-2H3,(H,16,18)
• InChIKey: HVWKTMXYMJUPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.359644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2285784
• LogD (pH = 7.4): 0.22857846
• Log P: 0.22857848
• 摩尔折射率: 82.8181 cm^3
• 极化性: 33.230198 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.79
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 3