N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyridine-4-carboxamide

• ChemBase编号: 575909
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1ccncc1)NCCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCNC(=O)c1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-15(2)14-24-18-5-3-4-16(12-18)13-21-10-11-22-19(23)17-6-8-20-9-7-17/h3-9,12,21H,1,10-11,13-14H2,2H3,(H,22,23)
• InChIKey: XEQRZZWJRUJVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyridine-4-carboxamide
• 别名: N-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.157123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9648034
• LogD (pH = 7.4): 0.5974893
• Log P: 2.0068994
• 摩尔折射率: 95.1211 cm^3
• 极化性: 36.70809 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.07
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 9