1-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea

• ChemBase编号: 622815
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(CNC(=O)NCC=C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: C=CCNC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C17H19N3O2/c1-3-10-19-17(21)20-12-14-8-6-11-18-16(14)22-15-9-5-4-7-13(15)2/h3-9,11H,1,10,12H2,2H3,(H2,19,20,21)
• InChIKey: BRNVUZSGZXGCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N'-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.45057
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9296696
• LogD (pH = 7.4): 2.929734
• Log P: 2.929735
• 摩尔折射率: 86.1499 cm^3
• 极化性: 32.83139 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.1
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6