N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase编号: 670058
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H24N2O3S/c1-15-10-19(13-24-21(26)12-17-8-9-29(27,28)14-17)23-20(11-15)16(2)22(25-23)18-6-4-3-5-7-18/h3-11,17,25H,12-14H2,1-2H3,(H,24,26)
• InChIKey: WUTFEHXRKJOKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.748606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.820005
• LogD (pH = 7.4): 2.820005
• Log P: 2.820005
• 摩尔折射率: 116.1806 cm^3
• 极化性: 47.325245 Å^3
• 极化表面积: 79.03 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.65
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5