N-[(3-methoxyphenyl)methyl]-4-methyl-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 385056
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(c1c(ccnc1)C)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnccc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H20N2O2/c1-4-10-20(13-15-6-5-7-16(11-15)22-3)18(21)17-12-19-9-8-14(17)2/h4-9,11-12H,1,10,13H2,2-3H3
• InChIKey: XXFSXIXISYZPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-4-methyl-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-4-methyl-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-N-(3-methoxybenzyl)-4-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8188777
• LogD (pH = 7.4): 2.8644183
• Log P: 2.8650389
• 摩尔折射率: 88.0526 cm^3
• 极化性: 33.261364 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.83
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6