5-[(dimethylamino)methyl]-N-(5-methyl-2-pentanamidophenyl)furan-2-carboxamide

• ChemBase编号: 842146
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)Nc2c(NC(=O)CCCC)ccc(c2)C)oc(cc1)CN(C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-5-6-7-19(24)21-16-10-8-14(2)12-17(16)22-20(25)18-11-9-15(26-18)13-23(3)4/h8-12H,5-7,13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: CUYATYWIDQQHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-(5-methyl-2-pentanamidophenyl)furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-(5-methyl-2-pentanamidophenyl)furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[5-methyl-2-(pentanoylamino)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.035842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3122118
• LogD (pH = 7.4): 2.9592838
• Log P: 3.32758
• 摩尔折射率: 106.1357 cm^3
• 极化性: 39.02615 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.99
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8