2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(3-phenoxyphenyl)ethyl]acetamide

• ChemBase编号: 791865
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1cc(Oc2ccccc2)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O4/c1-23-18(20(26)24(2)21(23)27)14-19(25)22-12-11-15-7-6-10-17(13-15)28-16-8-4-3-5-9-16/h3-10,13,18H,11-12,14H2,1-2H3,(H,22,25)
• InChIKey: VPQFHBYQGPXONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(3-phenoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(3-phenoxyphenyl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[2-(3-phenoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.183942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.854239
• LogD (pH = 7.4): 1.8542389
• Log P: 1.854239
• 摩尔折射率: 103.6961 cm^3
• 极化性: 40.13952 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7