N'-cyclooctyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)butanediamide

• ChemBase编号: 361777
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(CC#C)CC=C)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: C=CCN(C(=O)CCC(=O)NC1CCCCCCC1)CC#C
• InChI: InChI=1S/C18H28N2O2/c1-3-14-20(15-4-2)18(22)13-12-17(21)19-16-10-8-6-5-7-9-11-16/h1,4,16H,2,5-15H2,(H,19,21)
• InChIKey: MVBFJDWCGWHFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclooctyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)butanediamide
• IUPAC传统名: N'-cyclooctyl-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)succinamide
• 别名: N-allyl-N'-cyclooctyl-N-prop-2-yn-1-ylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.932049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3064005
• LogD (pH = 7.4): 2.3064008
• Log P: 2.3064008
• 摩尔折射率: 88.8306 cm^3
• 极化性: 34.229786 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8