4-[(diethylamino)methyl]-5-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]furan-2-carboxamide

• ChemBase编号: 706606
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(cc(oc1CC)C(=O)NCC1ON=C(C1)CC)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCC1ON=C(C1)CC)CC
• InChI: InChI=1S/C18H29N3O3/c1-5-14-10-15(24-20-14)11-19-18(22)17-9-13(16(6-2)23-17)12-21(7-3)8-4/h9,15H,5-8,10-12H2,1-4H3,(H,19,22)
• InChIKey: QSEGGMMMRUCWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.216951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1352828
• LogD (pH = 7.4): 1.641502
• Log P: 2.5057452
• 摩尔折射率: 95.1048 cm^3
• 极化性: 36.12227 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.71
• LOG S: -3.96
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 9