2-{2-[1-(4-oxo-4H-chromene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 404603
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C20H20N4O4/c21-18(26)12-24-10-7-22-19(24)13-5-8-23(9-6-13)20(27)17-11-15(25)14-3-1-2-4-16(14)28-17/h1-4,7,10-11,13H,5-6,8-9,12H2,(H2,21,26)
• InChIKey: CDZYTBUKCVTXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4-oxo-4H-chromene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(4-oxo-4H-chromen-2-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.098066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5370641
• LogD (pH = 7.4): 0.08041045
• Log P: 0.10653022
• 摩尔折射率: 102.2042 cm^3
• 极化性: 38.485294 Å^3
• 极化表面积: 107.52 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.54
• 极化表面积: 111.43 Å^2
• 可自由旋转的化学键: 4