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

• ChemBase编号: 668639
• 分子式: C21H19ClN2O2
• 平均质量: 366.84076
• 单一同位素质量: 366.11350554
• SMILES: c1(oc(C(=O)NC(c2ncccc2C)C2CC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C21H19ClN2O2/c1-13-5-4-12-23-19(13)20(14-8-9-14)24-21(25)18-11-10-17(26-18)15-6-2-3-7-16(15)22/h2-7,10-12,14,20H,8-9H2,1H3,(H,24,25)
• InChIKey: KOKMHNIKIMEVAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3269343
• LogD (pH = 7.4): 4.3726892
• Log P: 4.3733077
• 摩尔折射率: 100.9045 cm^3
• 极化性: 39.955757 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.22
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5