5-acetyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 482314
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(sc1)C(=O)C
• Canonical SMILES: COCC(N(C(=O)c1csc(c1)C(=O)C)C)c1ccccn1
• InChI: InChI=1S/C16H18N2O3S/c1-11(19)15-8-12(10-22-15)16(20)18(2)14(9-21-3)13-6-4-5-7-17-13/h4-8,10,14H,9H2,1-3H3
• InChIKey: PZQAAJCGOCHNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylthiophene-3-carboxamide
• 别名: 5-acetyl-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763236
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4826746
• LogD (pH = 7.4): 1.4948627
• Log P: 1.4950205
• 摩尔折射率: 84.9448 cm^3
• 极化性: 32.364704 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.73
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6