N-[(3-ethoxyphenyl)methyl]-3-hydroxy-N-(prop-2-en-1-yl)pyridine-2-carboxamide

• ChemBase编号: 702051
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(c1ncccc1O)N(Cc1cc(OCC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ncccc1O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H20N2O3/c1-3-11-20(18(22)17-16(21)9-6-10-19-17)13-14-7-5-8-15(12-14)23-4-2/h3,5-10,12,21H,1,4,11,13H2,2H3
• InChIKey: HHLDATBJQSBPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-3-hydroxy-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-3-hydroxy-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• 别名: N-allyl-N-(3-ethoxybenzyl)-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.515428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4365866
• LogD (pH = 7.4): 3.2009103
• Log P: 3.4407105
• 摩尔折射率: 89.3689 cm^3
• 极化性: 33.94948 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.28
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7