4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 771849
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C16H21N3O3/c1-3-11-6-4-5-7-14(11)22-12-8-19(9-12)15(20)13-10-18(2)16(21)17-13/h4-7,12-13H,3,8-10H2,1-2H3,(H,17,21)
• InChIKey: VLWAREHHVBPWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.268315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95630026
• LogD (pH = 7.4): 0.9562998
• Log P: 0.9563003
• 摩尔折射率: 81.2048 cm^3
• 极化性: 31.46878 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.41
• LOG S: -2.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4