2-methyl-N-(4-{[1-(pyridin-4-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase编号: 691186
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC(Cc3ccncc3)C)cc2)c(occ1)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)NC(=O)c1ccoc1C)Cc1ccncc1
• InChI: InChI=1S/C21H21N3O3/c1-14(13-16-7-10-22-11-8-16)23-20(25)17-3-5-18(6-4-17)24-21(26)19-9-12-27-15(19)2/h3-12,14H,13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: ZGHXEEKKKKZSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-{[1-(pyridin-4-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-(4-{[1-(pyridin-4-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide
• 别名: 2-methyl-N-(4-{[(1-methyl-2-pyridin-4-ylethyl)amino]carbonyl}phenyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.219532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5750852
• LogD (pH = 7.4): 2.68955
• Log P: 2.6912909
• 摩尔折射率: 104.8592 cm^3
• 极化性: 38.62659 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.18
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6