2-(1-{4-[(diethylamino)methyl]-5-ethylfuran-2-amido}cyclohexyl)acetic acid

• ChemBase编号: 451094
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(cc(oc1CC)C(=O)NC1(CC(=O)O)CCCCC1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NC1(CCCCC1)CC(=O)O)CC
• InChI: InChI=1S/C20H32N2O4/c1-4-16-15(14-22(5-2)6-3)12-17(26-16)19(25)21-20(13-18(23)24)10-8-7-9-11-20/h12H,4-11,13-14H2,1-3H3,(H,21,25)(H,23,24)
• InChIKey: NZNHDIQEAKLTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(diethylamino)methyl]-5-ethylfuran-2-amido}cyclohexyl)acetic acid
• IUPAC传统名: (1-{4-[(diethylamino)methyl]-5-ethylfuran-2-amido}cyclohexyl)acetic acid
• 别名: [1-({4-[(diethylamino)methyl]-5-ethyl-2-furoyl}amino)cyclohexyl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.13534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19566609
• LogD (pH = 7.4): 0.15807109
• Log P: 0.20448992
• 摩尔折射率: 101.8254 cm^3
• 极化性: 38.906696 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 9