N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methoxyfuran-2-carboxamide

• ChemBase编号: 722331
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(oc(cc1)OC)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C16H21N3O3/c1-4-19(5-2)15-12(7-6-10-17-15)11-18-16(20)13-8-9-14(21-3)22-13/h6-10H,4-5,11H2,1-3H3,(H,18,20)
• InChIKey: VATXZQIVAYAZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methoxyfuran-2-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.933811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2605438
• LogD (pH = 7.4): 1.9376318
• Log P: 1.9623466
• 摩尔折射率: 84.8355 cm^3
• 极化性: 31.617393 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3