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

• ChemBase编号: 454137
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1cnccc1)NCCNCc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(CNCCNC(=O)c2cccnc2)ccc1OCC=C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-16(2)8-12-27-19-7-6-17(13-20(19)26-3)14-23-10-11-24-21(25)18-5-4-9-22-15-18/h4-9,13,15,23H,10-12,14H2,1-3H3,(H,24,25)
• InChIKey: OOPGDCBCVIYMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6996864
• LogD (pH = 7.4): 0.90002424
• Log P: 2.235863
• 摩尔折射率: 107.2578 cm^3
• 极化性: 41.065758 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 10