N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 786413
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1occc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nc([nH]c1C)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C18H19N3O3/c1-13-16(20-17(19-13)14-6-3-2-4-7-14)18(23)21(9-10-22)12-15-8-5-11-24-15/h2-8,11,22H,9-10,12H2,1H3,(H,19,20)
• InChIKey: WPWWIQSRKAHTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxyethyl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.555261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8513927
• LogD (pH = 7.4): 1.8572232
• Log P: 1.8575679
• 摩尔折射率: 101.0597 cm^3
• 极化性: 34.61595 Å^3
• 极化表面积: 82.36 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.23
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 6