N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 338336
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)c(occ1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccoc1C)C
• InChI: InChI=1S/C14H17N3O2/c1-10-12(6-8-19-10)14(18)16-9-11-5-4-7-15-13(11)17(2)3/h4-8H,9H2,1-3H3,(H,16,18)
• InChIKey: ONKXGOABVWAUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methylfuran-3-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.411665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8507666
• LogD (pH = 7.4): 1.5681993
• Log P: 1.5966711
• 摩尔折射率: 74.894 cm^3
• 极化性: 27.165127 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.38
• LOG S: -3.4
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3