1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(2,4,5-trifluorophenyl)methyl]urea

• ChemBase编号: 606091
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)NCc1c(cc(c(c1)F)F)F
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C19H19F3N2O3/c20-14-9-16(22)15(21)8-12(14)10-23-19(25)24-17-5-1-2-6-18(17)27-11-13-4-3-7-26-13/h1-2,5-6,8-9,13H,3-4,7,10-11H2,(H2,23,24,25)
• InChIKey: OMBDJQMKEFZVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(2,4,5-trifluorophenyl)methyl]urea
• IUPAC传统名: 1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(2,4,5-trifluorophenyl)methyl]urea
• 别名: N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]-N'-(2,4,5-trifluorobenzyl)urea

理论计算性质

JChem

• Acid pKa: 11.96782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5145833
• LogD (pH = 7.4): 3.5145721
• Log P: 3.5145833
• 摩尔折射率: 94.4741 cm^3
• 极化性: 34.9603 Å^3
• 极化表面积: 59.59 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: 2.79
• LOG S: -4.36
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6