N,1-dimethyl-2-oxo-N-[(4-phenoxyphenyl)methyl]imidazolidine-4-carboxamide

• ChemBase编号: 441730
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)C1CN(C(=O)N1)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-21(18(23)17-13-22(2)19(24)20-17)12-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,20,24)
• InChIKey: HZRHSEWNRNLIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-N-[(4-phenoxyphenyl)methyl]imidazolidine-4-carboxamide
• IUPAC传统名: N,1-dimethyl-2-oxo-N-[(4-phenoxyphenyl)methyl]imidazolidine-4-carboxamide
• 别名: N,1-dimethyl-2-oxo-N-(4-phenoxybenzyl)-4-imidazolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.156896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6907789
• LogD (pH = 7.4): 1.6907781
• Log P: 1.6907789
• 摩尔折射率: 94.1626 cm^3
• 极化性: 36.370087 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5