1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea

• ChemBase编号: 545061
• 分子式: C16H15F2N3O2
• 平均质量: 319.3060064
• 单一同位素质量: 319.11323318
• SMILES: c1(c(CNC(=O)NCC=C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: C=CCNC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H15F2N3O2/c1-2-7-20-16(22)21-10-11-4-3-8-19-15(11)23-12-5-6-13(17)14(18)9-12/h2-6,8-9H,1,7,10H2,(H2,20,21,22)
• InChIKey: WOIYTACJHBEJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N'-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.997076
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7016525
• LogD (pH = 7.4): 2.7017155
• Log P: 2.7017174
• 摩尔折射率: 81.5415 cm^3
• 极化性: 30.474693 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: 2.81
• LOG S: -4.58
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6