5-(1H-imidazol-1-ylmethyl)-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 715603
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c([nH]c2c1cc(cc2)C)CNC(=O)c1oc(cc1)Cn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNC(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C18H17N5O2/c1-12-2-4-14-15(8-12)22-17(21-14)9-20-18(24)16-5-3-13(25-16)10-23-7-6-19-11-23/h2-8,11H,9-10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: TYJHYVDWRHTEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.743732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65420455
• LogD (pH = 7.4): 1.3882436
• Log P: 1.4548082
• 摩尔折射率: 92.6569 cm^3
• 极化性: 35.714294 Å^3
• 极化表面积: 88.74 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: 2
• Log P: 1.21
• LOG S: -2.68
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5