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

• ChemBase编号: 862382
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N(C(=O)c1oc(cc1)COC)C(c1ncccc1C)C1CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C17H20N2O3/c1-11-4-3-9-18-15(11)16(12-5-6-12)19-17(20)14-8-7-13(22-14)10-21-2/h3-4,7-9,12,16H,5-6,10H2,1-2H3,(H,19,20)
• InChIKey: WGHPZVVTWCZARM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.951441
• LogD (pH = 7.4): 1.9971958
• Log P: 1.9978142
• 摩尔折射率: 82.5306 cm^3
• 极化性: 31.514114 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: 1.63
• LOG S: -1.48
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6