3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide

• ChemBase编号: 479179
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)CCC1NC(=O)NC1=O)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-23(18(24)12-11-17-19(25)22-20(26)21-17)13-14-7-9-16(10-8-14)27-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H2,21,22,25,26)
• InChIKey: PBKCAAJTABFEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-(4-phenoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.637375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6305315
• LogD (pH = 7.4): 1.6280845
• Log P: 1.6305629
• 摩尔折射率: 98.7994 cm^3
• 极化性: 38.300488 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7