1-(1,4-dioxan-2-ylmethyl)-3-[2-(2-fluorophenoxy)phenyl]-1-methylurea

• ChemBase编号: 432773
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: C(=O)(Nc1c(Oc2c(F)cccc2)cccc1)N(CC1OCCOC1)C
• Canonical SMILES: O=C(N(CC1COCCO1)C)Nc1ccccc1Oc1ccccc1F
• InChI: InChI=1S/C19H21FN2O4/c1-22(12-14-13-24-10-11-25-14)19(23)21-16-7-3-5-9-18(16)26-17-8-4-2-6-15(17)20/h2-9,14H,10-13H2,1H3,(H,21,23)
• InChIKey: LXFYJCSHFMTMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-3-[2-(2-fluorophenoxy)phenyl]-1-methylurea
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-3-[2-(2-fluorophenoxy)phenyl]-1-methylurea
• 别名: N-(1,4-dioxan-2-ylmethyl)-N'-[2-(2-fluorophenoxy)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.7623415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7620428
• LogD (pH = 7.4): 2.762025
• Log P: 2.762043
• 摩尔折射率: 95.6365 cm^3
• 极化性: 36.24307 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5