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

• ChemBase编号: 606880
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)c(occ1)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ccoc1C)CC
• InChI: InChI=1S/C16H21N3O2/c1-4-19(5-2)15-13(7-6-9-17-15)11-18-16(20)14-8-10-21-12(14)3/h6-10H,4-5,11H2,1-3H3,(H,18,20)
• InChIKey: UKMPXNUXTGNCHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6084793
• LogD (pH = 7.4): 2.285572
• Log P: 2.310287
• 摩尔折射率: 84.3912 cm^3
• 极化性: 30.839558 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.62
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3