2-(5-acetylthiophen-3-yl)-N-(2-oxoazepan-3-yl)acetamide

• ChemBase编号: 726466
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: c1(scc(c1)CC(=O)NC1C(=O)NCCCC1)C(=O)C
• Canonical SMILES: O=C(NC1CCCCNC1=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H18N2O3S/c1-9(17)12-6-10(8-20-12)7-13(18)16-11-4-2-3-5-15-14(11)19/h6,8,11H,2-5,7H2,1H3,(H,15,19)(H,16,18)
• InChIKey: KVDQGRUJHYKFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(2-oxoazepan-3-yl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(2-oxoazepan-3-yl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2-oxoazepan-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.189508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45529553
• LogD (pH = 7.4): 0.4552894
• Log P: 0.45529562
• 摩尔折射率: 76.068 cm^3
• 极化性: 29.220392 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.04
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4