[(6-methoxypyridin-3-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine

• ChemBase编号: 771793
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C(#Cc1ccccc1)CN(Cc1cnc(cc1)OC)CCC
• Canonical SMILES: CCCN(Cc1ccc(nc1)OC)CC#Cc1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-3-13-21(14-7-10-17-8-5-4-6-9-17)16-18-11-12-19(22-2)20-15-18/h4-6,8-9,11-12,15H,3,13-14,16H2,1-2H3
• InChIKey: BXDMOAFWWNENBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-3-phenyl-N-propylprop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0490544
• LogD (pH = 7.4): 3.7486396
• Log P: 4.211404
• 摩尔折射率: 88.7376 cm^3
• 极化性: 34.888115 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.82
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8