N-(cyclohex-1-en-1-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 582402
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCC1=CCCCC1
• InChI: InChI=1S/C17H24N2O2/c20-17(18-12-14-6-2-1-3-7-14)16-9-8-15(21-16)13-19-10-4-5-11-19/h6,8-9H,1-5,7,10-13H2,(H,18,20)
• InChIKey: DAUXRIASFYQGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.914231
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.21026778
• LogD (pH = 7.4): 1.5400484
• Log P: 2.1616616
• 摩尔折射率: 84.9032 cm^3
• 极化性: 31.953588 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.49
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5