4-[(diethylamino)methyl]-5-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)furan-2-carboxamide

• ChemBase编号: 324773
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(Cc1occc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(c(o1)CC)CN(CC)CC)Cc1ccco1
• InChI: InChI=1S/C19H28N2O4/c1-4-17-15(13-20(5-2)6-3)12-18(25-17)19(23)21(9-10-22)14-16-8-7-11-24-16/h7-8,11-12,22H,4-6,9-10,13-14H2,1-3H3
• InChIKey: LZMAQZOHXXOFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-(2-furylmethyl)-N-(2-hydroxyethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.572732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8314586
• LogD (pH = 7.4): 0.9426729
• Log P: 1.803199
• 摩尔折射率: 98.3301 cm^3
• 极化性: 36.989407 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 10