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

• ChemBase编号: 496646
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C(=O)(N1C(CC(=O)NCCn2c(ncc2)CC)COCC1)N1CCCC1
• Canonical SMILES: CCc1nccn1CCNC(=O)CC1COCCN1C(=O)N1CCCC1
• InChI: InChI=1S/C18H29N5O3/c1-2-16-19-5-9-21(16)10-6-20-17(24)13-15-14-26-12-11-23(15)18(25)22-7-3-4-8-22/h5,9,15H,2-4,6-8,10-14H2,1H3,(H,20,24)
• InChIKey: PRJJUFWYDZPCKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.627656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3527888
• LogD (pH = 7.4): -0.55473274
• Log P: -0.35980853
• 摩尔折射率: 97.5261 cm^3
• 极化性: 37.53097 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.74
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6