5-acetyl-N-[3-(azepan-1-yl)propyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 656007
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1(C(=O)N(CCCN2CCCCCC2)C)cc(sc1)C(=O)C
• Canonical SMILES: CN(C(=O)c1csc(c1)C(=O)C)CCCN1CCCCCC1
• InChI: InChI=1S/C17H26N2O2S/c1-14(20)16-12-15(13-22-16)17(21)18(2)8-7-11-19-9-5-3-4-6-10-19/h12-13H,3-11H2,1-2H3
• InChIKey: FPBQMFRENNPCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[3-(azepan-1-yl)propyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[3-(azepan-1-yl)propyl]-N-methylthiophene-3-carboxamide
• 别名: 5-acetyl-N-(3-azepan-1-ylpropyl)-N-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763715
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0250667
• LogD (pH = 7.4): 0.6172313
• Log P: 2.1153061
• 摩尔折射率: 91.85 cm^3
• 极化性: 34.795677 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.38
• LOG S: -3.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6