2-amino-N,N-diethyl-4-methyl-5-phenylthiophene-3-carboxamide

• ChemBase编号: 235367
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(c(sc(c1C)c1ccccc1)N)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(N)sc(c1C)c1ccccc1)CC
• InChI: InChI=1S/C16H20N2OS/c1-4-18(5-2)16(19)13-11(3)14(20-15(13)17)12-9-7-6-8-10-12/h6-10H,4-5,17H2,1-3H3
• InChIKey: DLMPGWXGEVKTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,N-diethyl-4-methyl-5-phenylthiophene-3-carboxamide
• IUPAC传统名: 2-amino-N,N-diethyl-4-methyl-5-phenylthiophene-3-carboxamide
• 别名: 2-amino-N,N-diethyl-4-methyl-5-phenylthiophene-3-carboxamide

登记号

• MDL号: MFCD06357851
• PubChem SID: 164291277
• PubChem CID: 2512547

理论计算性质

• Acid pKa: 19.218517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9097188
• LogD (pH = 7.4): 3.909719
• Log P: 3.909719
• 摩尔折射率: 85.3546 cm^3
• 极化性: 33.03428 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.038

产品相关信息

• 纯度: 95%