4-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 631384
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: C(=O)(c1c(ccnc1)C)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnccc1C)CC#Cc1ccccc1
• InChI: InChI=1S/C19H18N2O/c1-3-13-21(14-7-10-17-8-5-4-6-9-17)19(22)18-15-20-12-11-16(18)2/h3-6,8-9,11-12,15H,1,13-14H2,2H3
• InChIKey: YIPMUJSMABCLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 4-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-4-methyl-N-(3-phenylprop-2-yn-1-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4507022
• LogD (pH = 7.4): 3.4959378
• Log P: 3.4965541
• 摩尔折射率: 87.2213 cm^3
• 极化性: 33.338326 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.45
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6