N-(1-hydroxybutan-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)furan-3-carboxamide

• ChemBase编号: 427131
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)c(occ1)C
• Canonical SMILES: CCC(N(C(=O)c1ccoc1C)Cc1cccnc1)CO
• InChI: InChI=1S/C16H20N2O3/c1-3-14(11-19)18(10-13-5-4-7-17-9-13)16(20)15-6-8-21-12(15)2/h4-9,14,19H,3,10-11H2,1-2H3
• InChIKey: KAKOSORHYMJKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)furan-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-methyl-N-(pyridin-3-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 15.093753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.29459
• LogD (pH = 7.4): 1.3658319
• Log P: 1.3668412
• 摩尔折射率: 80.2837 cm^3
• 极化性: 30.32982 Å^3
• 极化表面积: 66.57 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: 1.35
• LOG S: -1.16
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6