2-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 520078
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)CC(=O)N
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-24-11-13-2-3-14(25-13)17(23)20-7-4-12(5-8-20)16-19-6-9-21(16)10-15(18)22/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H2,18,22)
• InChIKey: BGZIKHPEFHBOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.454162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3473178
• LogD (pH = 7.4): -0.7298433
• Log P: -0.7037236
• 摩尔折射率: 90.7605 cm^3
• 极化性: 34.274967 Å^3
• 极化表面积: 103.59 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.17
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 6