3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase编号: 492726
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H17N5O4/c1-24-8-2-3-9-11(6-8)18-12(17-9)7-16-13(21)5-4-10-14(22)20-15(23)19-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,21)(H,17,18)(H2,19,20,22,23)
• InChIKey: DFXFOCNGIMLCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.628952
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1075832
• LogD (pH = 7.4): -0.89776415
• Log P: -0.891647
• 摩尔折射率: 82.3626 cm^3
• 极化性: 33.00683 Å^3
• 极化表面积: 125.21 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: 5
• 质子供体: 4
• Log P: -0.6
• LOG S: -2.41
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 6