3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

• ChemBase编号: 616348
• 分子式: C13H16ClFN2O3
• 平均质量: 302.7291432
• 单一同位素质量: 302.08334828
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)F)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1F)Cl)CC1COCCO1
• InChI: InChI=1S/C13H16ClFN2O3/c1-17(7-9-8-19-5-6-20-9)13(18)16-11-4-2-3-10(14)12(11)15/h2-4,9H,5-8H2,1H3,(H,16,18)
• InChIKey: WUSDKBPUIKWOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• IUPAC传统名: 3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• 别名: N'-(3-chloro-2-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.314693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8657999
• LogD (pH = 7.4): 1.8657503
• Log P: 1.8658005
• 摩尔折射率: 74.2005 cm^3
• 极化性: 27.930859 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3