N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 834436
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C22H22N2O3/c1-14-4-3-13-23-20(14)21(16-5-6-16)24-22(25)19-12-11-18(27-19)15-7-9-17(26-2)10-8-15/h3-4,7-13,16,21H,5-6H2,1-2H3,(H,24,25)
• InChIKey: PERMDXIUCBJSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.540796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5652184
• LogD (pH = 7.4): 3.6109734
• Log P: 3.6115916
• 摩尔折射率: 102.5629 cm^3
• 极化性: 40.59797 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.61
• LOG S: -3.62
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6