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

• ChemBase编号: 696918
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(ncc1)C)C(C(=O)Nc1ccc(NC(=O)c2oc(cc2)C)cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)NC(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C19H20N4O3/c1-12-4-9-17(26-12)19(25)22-16-7-5-15(6-8-16)21-18(24)13(2)23-11-10-20-14(23)3/h4-11,13H,1-3H3,(H,21,24)(H,22,25)
• InChIKey: DTVOAMVFRFLBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4-[2-(2-methyl-1H-imidazol-1-yl)propanamido]phenyl}furan-2-carboxamide
• IUPAC传统名: 5-methyl-N-{4-[2-(2-methylimidazol-1-yl)propanamido]phenyl}furan-2-carboxamide
• 别名: 5-methyl-N-(4-{[2-(2-methyl-1H-imidazol-1-yl)propanoyl]amino}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.96356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0347457
• LogD (pH = 7.4): 1.8250726
• Log P: 2.0342588
• 摩尔折射率: 100.2801 cm^3
• 极化性: 36.48902 Å^3
• 极化表面积: 89.16 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: 2
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 5