3-(4-methoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 314588
• 分子式: C16H19NO2S
• 平均质量: 289.39256
• 单一同位素质量: 289.11364985
• SMILES: C(=O)(N(Cc1cscc1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C16H19NO2S/c1-17(11-14-9-10-20-12-14)16(18)8-5-13-3-6-15(19-2)7-4-13/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3
• InChIKey: ZBGVPDLWRNDKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.043216
• LogD (pH = 7.4): 3.043216
• Log P: 3.043216
• 摩尔折射率: 81.7638 cm^3
• 极化性: 31.49969 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: 2.85
• LOG S: -3.75
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6