N'-cyclopentyl-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)butanediamide

• ChemBase编号: 649392
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N(Cc1occc1)CC#C)CCC(=O)NC1CCCC1
• Canonical SMILES: C#CCN(C(=O)CCC(=O)NC1CCCC1)Cc1ccco1
• InChI: InChI=1S/C17H22N2O3/c1-2-11-19(13-15-8-5-12-22-15)17(21)10-9-16(20)18-14-6-3-4-7-14/h1,5,8,12,14H,3-4,6-7,9-11,13H2,(H,18,20)
• InChIKey: AGVTXUUJRJWERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)butanediamide
• IUPAC传统名: N'-cyclopentyl-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)succinamide
• 别名: N'-cyclopentyl-N-(2-furylmethyl)-N-prop-2-yn-1-ylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.198593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0261647
• LogD (pH = 7.4): 1.0261647
• Log P: 1.0261647
• 摩尔折射率: 82.8684 cm^3
• 极化性: 31.741995 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.05
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8