2-(cyclohexylmethyl)-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}morpholine

• ChemBase编号: 648410
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(n(cnc1)CCOC)CN1CC(OCC1)CC1CCCCC1
• Canonical SMILES: COCCn1cncc1CN1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C18H31N3O2/c1-22-9-8-21-15-19-12-17(21)13-20-7-10-23-18(14-20)11-16-5-3-2-4-6-16/h12,15-16,18H,2-11,13-14H2,1H3
• InChIKey: KTQJRIOCHSLBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}morpholine
• 别名: 2-(cyclohexylmethyl)-4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1809422
• LogD (pH = 7.4): 2.152086
• Log P: 2.215039
• 摩尔折射率: 92.5409 cm^3
• 极化性: 36.134445 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.93
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7