[(4-ethynylphenyl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 516391
• 分子式: C23H22N2O
• 平均质量: 342.43358
• 单一同位素质量: 342.17321333
• SMILES: N(Cc1c(OC)cccc1)(Cc1cnccc1)Cc1ccc(C#C)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C23H22N2O/c1-3-19-10-12-20(13-11-19)16-25(17-21-7-6-14-24-15-21)18-22-8-4-5-9-23(22)26-2/h1,4-15H,16-18H2,2H3
• InChIKey: FKXJBNZXWWXAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethynylphenyl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(4-ethynylphenyl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: (4-ethynylbenzyl)(2-methoxybenzyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.37823
• LogD (pH = 7.4): 3.9021804
• Log P: 4.1390805
• 摩尔折射率: 103.3045 cm^3
• 极化性: 40.816776 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.89
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8