dimethyl[1-(4-{1-[2-(morpholin-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]amine

• ChemBase编号: 490026
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(ccn1)CCN1CCOCC1)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1nccn1CCN1CCOCC1)C)C
• InChI: InChI=1S/C19H28N4O/c1-16(21(2)3)17-4-6-18(7-5-17)19-20-8-9-23(19)11-10-22-12-14-24-15-13-22/h4-9,16H,10-15H2,1-3H3
• InChIKey: NJRNMRMJOZMHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(4-{1-[2-(morpholin-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(4-{1-[2-(morpholin-4-yl)ethyl]imidazol-2-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-{4-[1-(2-morpholin-4-ylethyl)-1H-imidazol-2-yl]phenyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8188407
• LogD (pH = 7.4): 0.44913462
• Log P: 2.261338
• 摩尔折射率: 109.0662 cm^3
• 极化性: 38.7778 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 1.37
• LOG S: -1.76
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6