N-(furan-2-ylmethyl)-3-hydroxy-N-(1-hydroxybutan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 730564
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: C(=O)(c1ncccc1O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ncccc1O)Cc1ccco1)CO
• InChI: InChI=1S/C15H18N2O4/c1-2-11(10-18)17(9-12-5-4-8-21-12)15(20)14-13(19)6-3-7-16-14/h3-8,11,18-19H,2,9-10H2,1H3
• InChIKey: YMAOYQFCLLOYAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.512348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.815414
• LogD (pH = 7.4): 1.5784819
• Log P: 1.819566
• 摩尔折射率: 76.6204 cm^3
• 极化性: 29.212242 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.7
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6