5-({5-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 692169
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(n(cnc1c1ccccc1)Cc1oc(C(=O)NC)cc1)c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1c1n(cnc1c1ccccc1)Cc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C22H23N5O3/c1-23-22(28)18-9-8-17(30-18)14-27-15-25-19(16-6-4-3-5-7-16)20(27)21-24-10-11-26(21)12-13-29-2/h3-11,15H,12-14H2,1-2H3,(H,23,28)
• InChIKey: FJGRBWMJHCQVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({5-[1-(2-methoxyethyl)imidazol-2-yl]-4-phenylimidazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-{[1-(2-methoxyethyl)-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.141622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6000006
• LogD (pH = 7.4): 1.8880994
• Log P: 1.8935667
• 摩尔折射率: 123.4039 cm^3
• 极化性: 44.208275 Å^3
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.85
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 8