2-(5-acetylthiophen-3-yl)-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide

• ChemBase编号: 707960
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(scc(c1)CC(=O)NCc1ccc(CN(C)C)cc1)C(=O)C
• Canonical SMILES: CN(Cc1ccc(cc1)CNC(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C18H22N2O2S/c1-13(21)17-8-16(12-23-17)9-18(22)19-10-14-4-6-15(7-5-14)11-20(2)3/h4-8,12H,9-11H2,1-3H3,(H,19,22)
• InChIKey: QEZQVAWOQPFWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{4-[(dimethylamino)methyl]benzyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.74983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9962801
• LogD (pH = 7.4): 0.6313468
• Log P: 2.1641264
• 摩尔折射率: 94.5325 cm^3
• 极化性: 36.09767 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6