1-methyl-N-[2-(5-methylfuran-2-yl)ethyl]azepane-2-carboxamide

• ChemBase编号: 627902
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: N1(C(C(=O)NCCc2oc(cc2)C)CCCCC1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C15H24N2O2/c1-12-7-8-13(19-12)9-10-16-15(18)14-6-4-3-5-11-17(14)2/h7-8,14H,3-6,9-11H2,1-2H3,(H,16,18)
• InChIKey: DSETVXDGCSDKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-methylfuran-2-yl)ethyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(5-methylfuran-2-yl)ethyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(5-methyl-2-furyl)ethyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3356695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0393353
• LogD (pH = 7.4): 0.7342838
• Log P: 1.6360182
• 摩尔折射率: 76.2985 cm^3
• 极化性: 29.377441 Å^3
• 极化表面积: 45.48 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: 1.98
• LOG S: -2.82
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4