N,N-diethyl-4-[5-(2-methylpropanoyl)thiophen-2-yl]benzamide

• ChemBase编号: 648319
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1(sc(cc1)c1ccc(C(=O)N(CC)CC)cc1)C(=O)C(C)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1ccc(s1)C(=O)C(C)C)CC
• InChI: InChI=1S/C19H23NO2S/c1-5-20(6-2)19(22)15-9-7-14(8-10-15)16-11-12-17(23-16)18(21)13(3)4/h7-13H,5-6H2,1-4H3
• InChIKey: XXISZHCGHXUGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-[5-(2-methylpropanoyl)thiophen-2-yl]benzamide
• IUPAC传统名: N,N-diethyl-4-[5-(2-methylpropanoyl)thiophen-2-yl]benzamide
• 别名: N,N-diethyl-4-(5-isobutyryl-2-thienyl)benzamide

理论计算性质

JChem

• Acid pKa: 16.108452
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3428364
• LogD (pH = 7.4): 4.3428364
• Log P: 4.3428364
• 摩尔折射率: 95.8414 cm^3
• 极化性: 37.571983 Å^3
• 极化表面积: 37.38 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: 3.21
• LOG S: -4.34
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6