1-ethyl-3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 755830
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(Nc1c(Oc2c(F)cccc2)nccc1)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccnc1Oc1ccccc1F)CC1CCCCO1
• InChI: InChI=1S/C20H24FN3O3/c1-2-24(14-15-8-5-6-13-26-15)20(25)23-17-10-7-12-22-19(17)27-18-11-4-3-9-16(18)21/h3-4,7,9-12,15H,2,5-6,8,13-14H2,1H3,(H,23,25)
• InChIKey: TYLRLEWJNJWWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 1-ethyl-3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea
• 别名: N-ethyl-N'-[2-(2-fluorophenoxy)pyridin-3-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.977201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5644777
• LogD (pH = 7.4): 3.564393
• Log P: 3.5645027
• 摩尔折射率: 101.6092 cm^3
• 极化性: 38.322407 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6