4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 657389
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2n(ccn2)CCC)ccc1C
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C18H23N5O2/c1-3-8-22-9-6-19-16(22)12-21-17(24)14-5-4-13(2)15(11-14)23-10-7-20-18(23)25/h4-6,9,11H,3,7-8,10,12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: ZELGGBLMGPFGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(1-propylimidazol-2-yl)methyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.747304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6272337
• LogD (pH = 7.4): 1.1467456
• Log P: 1.1635416
• 摩尔折射率: 95.7213 cm^3
• 极化性: 35.76426 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6