N-(2-chloro-5-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}phenyl)furan-2-carboxamide

• ChemBase编号: 789184
• 分子式: C19H14ClN3O4
• 平均质量: 383.78516
• 单一同位素质量: 383.06728362
• SMILES: c1(n(c2cc(NC(=O)c3occc3)c(cc2)Cl)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1ccc(c(c1)NC(=O)c1ccco1)Cl
• InChI: InChI=1S/C19H14ClN3O4/c20-14-5-3-12(10-15(14)22-19(25)17-2-1-9-26-17)23-8-7-21-18(23)16-6-4-13(11-24)27-16/h1-10,24H,11H2,(H,22,25)
• InChIKey: SBTGWFNHKHHSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}phenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-chloro-5-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}phenyl)furan-2-carboxamide
• 别名: N-(2-chloro-5-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.000689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6858122
• LogD (pH = 7.4): 2.7295566
• Log P: 2.7302547
• 摩尔折射率: 120.9215 cm^3
• 极化性: 38.39874 Å^3
• 极化表面积: 93.43 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5