N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 604925
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCN1C(=O)NCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C14H23N5O2/c1-10(2)12-15-6-9-19(12)11(3)13(20)16-4-7-18-8-5-17-14(18)21/h6,9-11H,4-5,7-8H2,1-3H3,(H,16,20)(H,17,21)
• InChIKey: BJWRNSDELWGIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.621272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0780364
• LogD (pH = 7.4): -0.25996163
• Log P: -0.12733583
• 摩尔折射率: 78.7437 cm^3
• 极化性: 30.190783 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: -0.36
• LOG S: -2.34
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6