5-(1H-imidazol-1-ylmethyl)-N-methyl-N-(quinolin-5-ylmethyl)furan-2-carboxamide

• ChemBase编号: 819818
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)oc(cc1)Cn1cncc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cncc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H18N4O2/c1-23(12-15-4-2-6-18-17(15)5-3-9-22-18)20(25)19-8-7-16(26-19)13-24-11-10-21-14-24/h2-11,14H,12-13H2,1H3
• InChIKey: RIPDKDSLJFVSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-(quinolin-5-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-(quinolin-5-ylmethyl)furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-(5-quinolinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4190336
• LogD (pH = 7.4): 1.9014691
• Log P: 1.963293
• 摩尔折射率: 98.1962 cm^3
• 极化性: 38.08786 Å^3
• 极化表面积: 64.16 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: 1.29
• LOG S: -2.83
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5