{2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 608534
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)CNC(=O)N)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CNC(=O)N
• InChI: InChI=1S/C14H19N3O3/c1-9-4-3-5-10(2)13(9)20-11-7-17(8-11)12(18)6-16-14(15)19/h3-5,11H,6-8H2,1-2H3,(H3,15,16,19)
• InChIKey: FKIGDHKTICXXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.784982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.53736955
• LogD (pH = 7.4): 0.53736955
• Log P: 0.53736955
• 摩尔折射率: 74.0753 cm^3
• 极化性: 28.446182 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.76
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4