3-(furan-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 688736
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: C(=O)(N(Cc1ncccc1C)C)c1cc(c2occc2)ccc1
• Canonical SMILES: O=C(N(Cc1ncccc1C)C)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H18N2O2/c1-14-6-4-10-20-17(14)13-21(2)19(22)16-8-3-7-15(12-16)18-9-5-11-23-18/h3-12H,13H2,1-2H3
• InChIKey: PUJNKLJLFCGYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(furan-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• 别名: 3-(2-furyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0233593
• LogD (pH = 7.4): 3.0796335
• Log P: 3.0804043
• 摩尔折射率: 89.4316 cm^3
• 极化性: 35.13358 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.06
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4