2-(5-acetylthiophen-3-yl)-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 737942
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(scc(c1)CC(=O)NC(C1CC1)c1nccc(c1)C)C(=O)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O2S/c1-11-5-6-19-15(7-11)18(14-3-4-14)20-17(22)9-13-8-16(12(2)21)23-10-13/h5-8,10,14,18H,3-4,9H2,1-2H3,(H,20,22)
• InChIKey: FSDRPVGTOOZUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[cyclopropyl(4-methylpyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.944952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5165722
• LogD (pH = 7.4): 2.5914326
• Log P: 2.592484
• 摩尔折射率: 90.0392 cm^3
• 极化性: 34.72151 Å^3
• 极化表面积: 59.06 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.22
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 6