N-(2,3-dihydro-1H-inden-2-yl)-3-acetamido-N-methylthiophene-2-carboxamide

• ChemBase编号: 595975
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H18N2O2S/c1-11(20)18-15-7-8-22-16(15)17(21)19(2)14-9-12-5-3-4-6-13(12)10-14/h3-8,14H,9-10H2,1-2H3,(H,18,20)
• InChIKey: PFTPIPFTIQZSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-acetamido-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-acetamido-N-methylthiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-(2,3-dihydro-1H-inden-2-yl)-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075972
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1846197
• LogD (pH = 7.4): 3.184611
• Log P: 3.18462
• 摩尔折射率: 89.0301 cm^3
• 极化性: 32.947243 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3