N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)oxolane-3-carboxamide

• ChemBase编号: 405320
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: C(=O)(C1COCC1)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1COCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C17H19NO2/c1-2-11-18(17(19)16-10-13-20-14-16)12-6-9-15-7-4-3-5-8-15/h2-5,7-8,16H,1,10-14H2
• InChIKey: KHDRSTRLZVKJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)oxolane-3-carboxamide
• 别名: N-allyl-N-(3-phenylprop-2-yn-1-yl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4789753
• LogD (pH = 7.4): 2.4789753
• Log P: 2.4789753
• 摩尔折射率: 77.6622 cm^3
• 极化性: 30.410725 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 2.03
• LOG S: -2.9
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6