dimethyl({2-[4-(4-phenyl-1H-imidazole-5-carbonyl)morpholin-2-yl]ethyl})amine

• ChemBase编号: 401606
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CC(OCC2)CCN(C)C)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1[nH]cnc1c1ccccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-21(2)9-8-15-12-22(10-11-24-15)18(23)17-16(19-13-20-17)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,20)
• InChIKey: CQQIZHRATOVQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[4-(4-phenyl-1H-imidazole-5-carbonyl)morpholin-2-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[4-(5-phenyl-3H-imidazole-4-carbonyl)morpholin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{4-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-2-morpholinyl}ethanamine

理论计算性质

JChem

• Acid pKa: 10.168804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2591674
• LogD (pH = 7.4): -0.71004635
• Log P: 0.75985575
• 摩尔折射率: 94.1555 cm^3
• 极化性: 37.159145 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.12
• LOG S: -2.55
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5