4-[(diethylamino)methyl]-5-ethyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 555584
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(cc(oc1CC)C(=O)NCc1n(cnc1)CCOC)CN(CC)CC
• Canonical SMILES: COCCn1cncc1CNC(=O)c1cc(c(o1)CC)CN(CC)CC
• InChI: InChI=1S/C19H30N4O3/c1-5-17-15(13-22(6-2)7-3)10-18(26-17)19(24)21-12-16-11-20-14-23(16)8-9-25-4/h10-11,14H,5-9,12-13H2,1-4H3,(H,21,24)
• InChIKey: XEGMBPIAZQCDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.218598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9223081
• LogD (pH = 7.4): 0.29235986
• Log P: 1.18761
• 摩尔折射率: 103.5227 cm^3
• 极化性: 38.76949 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.13
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 11