3-cyclopentaneamido-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 846496
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1cc(NC(=O)C2CCCC2)ccc1)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)NC(=O)C1CCCC1)CC#C
• InChI: InChI=1S/C19H22N2O2/c1-3-12-21(13-4-2)19(23)16-10-7-11-17(14-16)20-18(22)15-8-5-6-9-15/h1,4,7,10-11,14-15H,2,5-6,8-9,12-13H2,(H,20,22)
• InChIKey: NOTGZSZPIWOGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-allyl-3-[(cyclopentylcarbonyl)amino]-N-prop-2-yn-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.6711
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.137215
• LogD (pH = 7.4): 3.137215
• Log P: 3.1372151
• 摩尔折射率: 93.1369 cm^3
• 极化性: 34.384686 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7