5-tert-butyl-4-{[2-(furan-2-yl)azepan-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 362035
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C(c2occc2)CCCCC1
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C20H28N2O3/c1-20(2,3)18-14(12-17(25-18)19(21)23)13-22-10-6-4-5-8-15(22)16-9-7-11-24-16/h7,9,11-12,15H,4-6,8,10,13H2,1-3H3,(H2,21,23)
• InChIKey: PHBTYEIIZMHLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[2-(furan-2-yl)azepan-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[2-(furan-2-yl)azepan-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[2-(2-furyl)-1-azepanyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.78960407
• LogD (pH = 7.4): 2.563737
• Log P: 3.4300086
• 摩尔折射率: 98.0301 cm^3
• 极化性: 37.464977 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.5
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5