N-[(4-fluorophenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)thiophene-2-carboxamide

• ChemBase编号: 360699
• 分子式: C16H16FNOS
• 平均质量: 289.3677432
• 单一同位素质量: 289.09366336
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC=C)c(ccs1)C
• Canonical SMILES: C=CCN(C(=O)c1sccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H16FNOS/c1-3-9-18(11-13-4-6-14(17)7-5-13)16(19)15-12(2)8-10-20-15/h3-8,10H,1,9,11H2,2H3
• InChIKey: FBCYMITVQXKSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-3-methylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2959657
• LogD (pH = 7.4): 4.2959657
• Log P: 4.2959657
• 摩尔折射率: 80.8526 cm^3
• 极化性: 29.965101 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.72
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5