N-ethyl-2-(morpholin-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 749862
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N(Cc1c(OCC=C)cccc1)CC)CN1CCOCC1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)CN1CCOCC1)CC
• InChI: InChI=1S/C18H26N2O3/c1-3-11-23-17-8-6-5-7-16(17)14-20(4-2)18(21)15-19-9-12-22-13-10-19/h3,5-8H,1,4,9-15H2,2H3
• InChIKey: JDKWTFVHJPNRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(morpholin-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(morpholin-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-2-morpholin-4-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.382732
• LogD (pH = 7.4): 1.7378553
• Log P: 1.7449214
• 摩尔折射率: 91.7499 cm^3
• 极化性: 35.555183 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8