N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 656975
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(ncc1)CC)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCc1nccn1CCNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-2-16-20-6-8-22(16)9-7-21-18(24)17(15-4-3-5-19-14-15)23-10-12-25-13-11-23/h3-6,8,14,17H,2,7,9-13H2,1H3,(H,21,24)
• InChIKey: KKZKRUUZXSZPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.029839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7834418
• LogD (pH = 7.4): 0.119242825
• Log P: 0.31567025
• 摩尔折射率: 95.0752 cm^3
• 极化性: 36.87668 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.48
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7