2-(5-acetylthiophen-3-yl)-N-{1-[(4-methyl-1H-imidazol-5-yl)methyl]azepan-3-yl}acetamide

• ChemBase编号: 633659
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c(nc[nH]1)C)CN1CC(NC(=O)Cc2cc(sc2)C(=O)C)CCCC1
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NC1CCCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H26N4O2S/c1-13-17(21-12-20-13)10-23-6-4-3-5-16(9-23)22-19(25)8-15-7-18(14(2)24)26-11-15/h7,11-12,16H,3-6,8-10H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: DHJTTYIDCDNGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{1-[(4-methyl-1H-imidazol-5-yl)methyl]azepan-3-yl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{1-[(5-methyl-3H-imidazol-4-yl)methyl]azepan-3-yl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{1-[(4-methyl-1H-imidazol-5-yl)methyl]azepan-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.971624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5862342
• LogD (pH = 7.4): 0.89329416
• Log P: 1.0844085
• 摩尔折射率: 103.2449 cm^3
• 极化性: 39.49943 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.18
• LOG S: -3.39
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6