2-methyl-N-{2-[methyl(pyridin-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide

• ChemBase编号: 700185
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)Nc2c(C(=O)N(Cc3ncccc3)C)cccc2)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccccc1NC(=O)c1ccoc1C)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O3/c1-14-16(10-12-26-14)19(24)22-18-9-4-3-8-17(18)20(25)23(2)13-15-7-5-6-11-21-15/h3-12H,13H2,1-2H3,(H,22,24)
• InChIKey: QUZNSLVKVJDWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[methyl(pyridin-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[methyl(pyridin-2-ylmethyl)carbamoyl]phenyl}furan-3-carboxamide
• 别名: 2-methyl-N-(2-{[methyl(2-pyridinylmethyl)amino]carbonyl}phenyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.245543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9235156
• LogD (pH = 7.4): 2.940969
• Log P: 2.9412024
• 摩尔折射率: 100.0599 cm^3
• 极化性: 36.788868 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: 1.61
• LOG S: -4.05
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5