2-butoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 506362
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N(C(=O)COCCCC)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: CCCCOCC(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H24N2O2S/c1-3-4-11-22-14-18(21)20(12-16-7-9-19-10-8-16)13-17-6-5-15(2)23-17/h5-10H,3-4,11-14H2,1-2H3
• InChIKey: TYKCTLGUXYZQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-butoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-butoxy-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.728178
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2472575
• LogD (pH = 7.4): 3.3552377
• Log P: 3.3568573
• 摩尔折射率: 93.6008 cm^3
• 极化性: 36.064816 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.86
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9