(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 388650
• 分子式: C22H21N3
• 平均质量: 327.42224
• 单一同位素质量: 327.17354769
• SMILES: n1(c(CN(CC#Cc2ccccc2)CC=C)ccc1)c1cnccc1
• Canonical SMILES: C=CCN(Cc1cccn1c1cccnc1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H21N3/c1-2-15-24(16-7-11-20-9-4-3-5-10-20)19-22-13-8-17-25(22)21-12-6-14-23-18-21/h2-6,8-10,12-14,17-18H,1,15-16,19H2
• InChIKey: HOCNZFCPSCUYTK-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){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]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): 2.6766272
• LogD (pH = 7.4): 4.314193
• Log P: 4.5080566
• 摩尔折射率: 111.4809 cm^3
• 极化性: 40.189842 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.17
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8