2-{2-[1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 750197
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C20H24N4O4/c1-12-17(18-14(25)3-2-4-15(18)28-12)20(27)23-8-5-13(6-9-23)19-22-7-10-24(19)11-16(21)26/h7,10,13H,2-6,8-9,11H2,1H3,(H2,21,26)
• InChIKey: BQTHHZYIJCAFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.953871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79156303
• LogD (pH = 7.4): -0.1740885
• Log P: -0.14796875
• 摩尔折射率: 102.8883 cm^3
• 极化性: 38.35371 Å^3
• 极化表面积: 111.43 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: -0.63
• LOG S: -2.77
• 极化表面积: 111.43 Å^2
• 可自由旋转的化学键: 4