N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 337552
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1c2c(oc1)c(c(cc2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H19NO4S/c1-10-6-11(2)16-13(8-22-17(16)12(10)3)7-15(19)18-14-4-5-23(20,21)9-14/h4-6,8,14H,7,9H2,1-3H3,(H,18,19)
• InChIKey: RMPRIEIVQBPVOW-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)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.499461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8233635
• LogD (pH = 7.4): 1.8233632
• Log P: 1.8233635
• 摩尔折射率: 88.5103 cm^3
• 极化性: 35.456055 Å^3
• 极化表面积: 76.38 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: 1.54
• LOG S: -2.95
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3