N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

• ChemBase编号: 363320
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5O3/c1-22(16(24)8-7-14-17(25)21-18(26)20-14)12-15-19-9-10-23(15)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H2,20,21,25,26)
• InChIKey: AYLJHTPLAFZCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-(2,5-dioxo-4-imidazolidinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.6367655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4788242
• LogD (pH = 7.4): 0.015440294
• Log P: 0.033121318
• 摩尔折射率: 94.3497 cm^3
• 极化性: 36.171604 Å^3
• 极化表面积: 96.33 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: -0.48
• LOG S: -2.69
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7