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

• ChemBase编号: 826188
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(C(c1nocc1)C)C)CC
• InChI: InChI=1S/C18H27N3O3/c1-6-16-14(12-21(7-2)8-3)11-17(24-16)18(22)20(5)13(4)15-9-10-23-19-15/h9-11,13H,6-8,12H2,1-5H3
• InChIKey: IBWMTFSYSQRBCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18712322
• LogD (pH = 7.4): 1.5870091
• Log P: 2.447836
• 摩尔折射率: 95.0606 cm^3
• 极化性: 35.484886 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.45
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 8