(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 361782
• 分子式: C18H18N2
• 平均质量: 262.34892
• 单一同位素质量: 262.14699859
• SMILES: C(#Cc1ccccc1)CN(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccn1)CC#Cc1ccccc1
• InChI: InChI=1S/C18H18N2/c1-2-14-20(16-18-12-6-7-13-19-18)15-8-11-17-9-4-3-5-10-17/h2-7,9-10,12-13H,1,14-16H2
• InChIKey: UUIZQGHWSGQNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-(pyridin-2-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0874531
• LogD (pH = 7.4): 3.6909878
• Log P: 3.708009
• 摩尔折射率: 81.3288 cm^3
• 极化性: 32.17475 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.34
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7