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

• ChemBase编号: 861686
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC(Cc3ncccc3C)C)cc2)c(occ1)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C22H23N3O3/c1-14-5-4-11-23-20(14)13-15(2)24-21(26)17-6-8-18(9-7-17)25-22(27)19-10-12-28-16(19)3/h4-12,15H,13H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: TWRZNYUAKPPQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.219517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1052527
• LogD (pH = 7.4): 3.2326136
• Log P: 3.2345355
• 摩尔折射率: 109.3226 cm^3
• 极化性: 40.390625 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: 2.36
• LOG S: -2.66
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6