3-acetamido-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)thiophene-2-carboxamide

• ChemBase编号: 624864
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CC=C)c(NC(=O)C)ccs1
• Canonical SMILES: C=CCN(C(=O)c1sccc1NC(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C18H20N2O2S/c1-4-10-20(12-15-8-6-5-7-13(15)2)18(22)17-16(9-11-23-17)19-14(3)21/h4-9,11H,1,10,12H2,2-3H3,(H,19,21)
• InChIKey: NSDWOZJNVBENRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• IUPAC传统名: 3-acetamido-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-allyl-N-(2-methylbenzyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.07419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.040974
• LogD (pH = 7.4): 4.0409656
• Log P: 4.040974
• 摩尔折射率: 95.4992 cm^3
• 极化性: 35.190453 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6