4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

• ChemBase编号: 695250
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: c1([nH]c(nc1C)CC)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOC(C1)CCCC(C)C)C
• InChI: InChI=1S/C17H31N3O/c1-5-17-18-14(4)16(19-17)12-20-9-10-21-15(11-20)8-6-7-13(2)3/h13,15H,5-12H2,1-4H3,(H,18,19)
• InChIKey: WUECWWVHFREUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-2-(4-methylpentyl)morpholine
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.463374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.090398
• LogD (pH = 7.4): 2.84384
• Log P: 3.0124664
• 摩尔折射率: 87.461 cm^3
• 极化性: 34.260483 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.82
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5