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

• ChemBase编号: 605585
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)c1ccccc1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C19H19N3O3/c23-17(10-9-16-18(24)22-19(25)21-16)20-12-13-5-4-8-15(11-13)14-6-2-1-3-7-14/h1-8,11,16H,9-10,12H2,(H,20,23)(H2,21,22,24,25)
• InChIKey: VXQRROKUEOWJHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638529
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5537938
• LogD (pH = 7.4): 1.5513532
• Log P: 1.553825
• 摩尔折射率: 92.7981 cm^3
• 极化性: 37.05242 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.63
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6