1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}-1H-imidazole

• ChemBase编号: 749775
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CC(n3cncc3)CC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1cc(oc1C(=O)N1CCC(C1)n1cncc1)COc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-15-11-18(13-25-17-5-3-2-4-6-17)26-19(15)20(24)22-9-7-16(12-22)23-10-8-21-14-23/h2-6,8,10-11,14,16H,7,9,12-13H2,1H3
• InChIKey: PFKISACUGYSMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}-1H-imidazole
• IUPAC传统名: 1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}imidazole
• 别名: 1-{1-[3-methyl-5-(phenoxymethyl)-2-furoyl]pyrrolidin-3-yl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6586461
• LogD (pH = 7.4): 2.1232445
• Log P: 2.1868382
• 摩尔折射率: 97.8223 cm^3
• 极化性: 36.96197 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.35
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5