N-ethyl-5-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 716618
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1cc(cnc1)C)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1cncc(c1)C)CC
• InChI: InChI=1S/C19H22N2O2/c1-4-9-23-18-8-6-7-16(11-18)14-21(5-2)19(22)17-10-15(3)12-20-13-17/h4,6-8,10-13H,1,5,9,14H2,2-3H3
• InChIKey: MWSJEQWLQMLJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}pyridine-3-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl-5-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2070255
• LogD (pH = 7.4): 3.2216563
• Log P: 3.2218468
• 摩尔折射率: 92.8012 cm^3
• 极化性: 35.105484 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.42
• LOG S: -4.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7