N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 476757
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)NCc2c(N3CCCCCCC3)nccc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C19H25N3O2/c1-15-17(9-13-24-15)19(23)21-14-16-8-7-10-20-18(16)22-11-5-3-2-4-6-12-22/h7-10,13H,2-6,11-12,14H2,1H3,(H,21,23)
• InChIKey: QTIJXAQPEPRETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-methylfuran-3-carboxamide
• 别名: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.410564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6382394
• LogD (pH = 7.4): 3.3117661
• Log P: 3.3361745
• 摩尔折射率: 96.238 cm^3
• 极化性: 35.631977 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: 3.69
• LOG S: -4.74
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4