1,3-dimethyl-5-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 495293
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CC(C1)OCc1c(C)cccc1)C)C
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H23N3O4/c1-12-6-4-5-7-13(12)11-25-14-9-21(10-14)16(22)8-15-17(23)20(3)18(24)19(15)2/h4-7,14-15H,8-11H2,1-3H3
• InChIKey: CHGZIQNZTALTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-(2-{3-[(2-methylbenzyl)oxy]-1-azetidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.176404
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64365464
• LogD (pH = 7.4): 0.6436546
• Log P: 0.64365464
• 摩尔折射率: 91.3829 cm^3
• 极化性: 35.257126 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.21
• LOG S: -3.21
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5