4-{3-[2-(1-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}morpholine

• ChemBase编号: 745491
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(c2n(ccn2)CCCN2CCOCC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1c1nccn1CCCN1CCOCC1
• InChI: InChI=1S/C14H21N5O/c1-17-12-15-11-13(17)14-16-3-6-19(14)5-2-4-18-7-9-20-10-8-18/h3,6,11-12H,2,4-5,7-10H2,1H3
• InChIKey: UZUNCHKTWMPFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(1-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}morpholine
• IUPAC传统名: 4-{3-[2-(3-methylimidazol-4-yl)imidazol-1-yl]propyl}morpholine
• 别名: 3'-methyl-1-(3-morpholin-4-ylpropyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4611857
• LogD (pH = 7.4): -0.44344842
• Log P: -0.011466916
• 摩尔折射率: 88.6991 cm^3
• 极化性: 30.283543 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.5
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5