5-chloro-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)thiophene-2-carboxamide

• ChemBase编号: 622691
• 分子式: C16H16ClNO2S
• 平均质量: 321.82174
• 单一同位素质量: 321.05902744
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)CC=C)sc(cc1)Cl
• Canonical SMILES: C=CCN(C(=O)c1ccc(s1)Cl)Cc1ccccc1OC
• InChI: InChI=1S/C16H16ClNO2S/c1-3-10-18(16(19)14-8-9-15(17)21-14)11-12-6-4-5-7-13(12)20-2/h3-9H,1,10-11H2,2H3
• InChIKey: RMSVTYPFRKRLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)thiophene-2-carboxamide
• 别名: N-allyl-5-chloro-N-(2-methoxybenzyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.252212
• LogD (pH = 7.4): 4.252212
• Log P: 4.252212
• 摩尔折射率: 86.0229 cm^3
• 极化性: 33.005756 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 4.02
• LOG S: -4.98
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6