[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 668165
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-3-18-19-15(2)17(20-18)14-22(13-16-5-4-10-24-16)7-6-21-8-11-23-12-9-21/h4-5,10H,3,6-9,11-14H2,1-2H3,(H,19,20)
• InChIKey: RZEUCACTQDUEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-(2-furylmethyl)-2-morpholin-4-ylethanamine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.4781402
• LogD (pH = 7.4): 0.89055693
• Log P: 1.2560083
• 摩尔折射率: 95.1892 cm^3
• 极化性: 36.715866 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.463134
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.15
• LOG S: -2.46
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5