3-(furan-2-ylmethyl)-1-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)urea

• ChemBase编号: 332935
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: C(c1cc(Oc2c(CNC(=O)NCc3occc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccco1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)14-5-1-6-15(10-14)28-17-13(4-2-8-23-17)11-24-18(26)25-12-16-7-3-9-27-16/h1-10H,11-12H2,(H2,24,25,26)
• InChIKey: QEFDNYGEZXODIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-1-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)urea
• IUPAC传统名: 3-(furan-2-ylmethyl)-1-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)urea
• 别名: N-(2-furylmethyl)-N'-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 12.675421
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3475666
• LogD (pH = 7.4): 3.347629
• Log P: 3.347632
• 摩尔折射率: 94.9232 cm^3
• 极化性: 35.23721 Å^3
• 极化表面积: 76.39 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: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.7
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 6