N-{2-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]phenyl}furan-2-carboxamide

• ChemBase编号: 654984
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C(=O)(N(Cc1ncccc1)C)c1cc(c(NC(=O)c2occc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)C)NC(=O)c1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O3/c1-14-12-15(20(25)23(2)13-16-6-3-4-10-21-16)8-9-17(14)22-19(24)18-7-5-11-26-18/h3-12H,13H2,1-2H3,(H,22,24)
• InChIKey: MAIKMDOPRVCCJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.328211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5073762
• LogD (pH = 7.4): 2.5247874
• Log P: 2.5250638
• 摩尔折射率: 99.8289 cm^3
• 极化性: 36.788498 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.3
• LOG S: -1.56
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5