N,4-dimethyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}pyridine-3-carboxamide

• ChemBase编号: 391252
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1c(ccnc1)C)N(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)c1cnccc1C)C
• InChI: InChI=1S/C19H22N2O2/c1-4-7-16-8-5-6-9-18(16)23-13-12-21(3)19(22)17-14-20-11-10-15(17)2/h4-6,8-11,14H,1,7,12-13H2,2-3H3
• InChIKey: YFGHFUXIGZZJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N,4-dimethyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}pyridine-3-carboxamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-N,4-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2630248
• LogD (pH = 7.4): 3.308981
• Log P: 3.3096075
• 摩尔折射率: 92.6536 cm^3
• 极化性: 35.106514 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: 3.34
• LOG S: -4.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7