(furan-2-ylmethyl)(prop-2-en-1-yl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 347960
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(ncccn1)Oc1ccc(CN(Cc2occc2)CC=C)cc1
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C19H19N3O2/c1-2-12-22(15-18-5-3-13-23-18)14-16-6-8-17(9-7-16)24-19-20-10-4-11-21-19/h2-11,13H,1,12,14-15H2
• InChIKey: DMEQNLBLDFMPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(prop-2-en-1-yl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)(prop-2-en-1-yl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: N-(2-furylmethyl)-N-[4-(pyrimidin-2-yloxy)benzyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7123319
• LogD (pH = 7.4): 3.3422196
• Log P: 3.686175
• 摩尔折射率: 93.618 cm^3
• 极化性: 35.81999 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.39
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8