4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide

• ChemBase编号: 408594
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C16H27N3O2/c1-16(2,3)14-11(8-13(21-14)15(18)20)9-19-7-5-4-6-12(17)10-19/h8,12H,4-7,9-10,17H2,1-3H3,(H2,18,20)
• InChIKey: APHGDUNSPYTGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide
• IUPAC传统名: 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide
• 别名: 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4078817
• LogD (pH = 7.4): -0.8111273
• Log P: 1.4037364
• 摩尔折射率: 84.3754 cm^3
• 极化性: 32.532124 Å^3
• 极化表面积: 85.49 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.38
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 4