N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}azepane-4-carboxamide

• ChemBase编号: 720572
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)C1CCNCCC1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1CCNCCC1)CC
• InChI: InChI=1S/C19H28N2O2/c1-3-14-23-18-10-6-5-8-17(18)15-21(4-2)19(22)16-9-7-12-20-13-11-16/h3,5-6,8,10,16,20H,1,4,7,9,11-15H2,2H3
• InChIKey: VJMTWOCHKJXPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}azepane-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}azepane-4-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethylazepane-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61390543
• LogD (pH = 7.4): -0.22676592
• Log P: 2.62007
• 摩尔折射率: 94.279 cm^3
• 极化性: 36.713856 Å^3
• 极化表面积: 41.57 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: 2.36
• LOG S: -3.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7