N-(3-cyano-4,5-dimethylfuran-2-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 821302
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(c(c(o1)C)C)C#N)NC(=O)c1ccc(CN(Cc2oncc2)C)cc1
• Canonical SMILES: N#Cc1c(NC(=O)c2ccc(cc2)CN(Cc2ccno2)C)oc(c1C)C
• InChI: InChI=1S/C20H20N4O3/c1-13-14(2)26-20(18(13)10-21)23-19(25)16-6-4-15(5-7-16)11-24(3)12-17-8-9-22-27-17/h4-9H,11-12H2,1-3H3,(H,23,25)
• InChIKey: PNBDPBJHTXCTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4,5-dimethylfuran-2-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(3-cyano-4,5-dimethylfuran-2-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• 别名: N-(3-cyano-4,5-dimethyl-2-furyl)-4-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.938251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0973394
• LogD (pH = 7.4): 2.595561
• Log P: 2.8141625
• 摩尔折射率: 103.7455 cm^3
• 极化性: 37.80911 Å^3
• 极化表面积: 95.3 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.68
• 极化表面积: 95.3 Å^2
• 可自由旋转的化学键: 6