N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)oxolane-3-carboxamide

• ChemBase编号: 351827
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)C1COCC1
• Canonical SMILES: C=CCN(C(=O)C1COCC1)Cc1ccccc1C
• InChI: InChI=1S/C16H21NO2/c1-3-9-17(16(18)15-8-10-19-12-15)11-14-7-5-4-6-13(14)2/h3-7,15H,1,8-12H2,2H3
• InChIKey: PUBIBIIOONLIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)oxolane-3-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)oxolane-3-carboxamide
• 别名: N-allyl-N-(2-methylbenzyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5185528
• LogD (pH = 7.4): 2.5185528
• Log P: 2.5185528
• 摩尔折射率: 77.0715 cm^3
• 极化性: 29.596064 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.21
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5