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

• ChemBase编号: 654648
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(C(c1nccs1)C)C)CC
• InChI: InChI=1S/C18H27N3O2S/c1-6-15-14(12-21(7-2)8-3)11-16(23-15)18(22)20(5)13(4)17-19-9-10-24-17/h9-11,13H,6-8,12H2,1-5H3
• InChIKey: MZECWPSDNJWFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.27555 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.098729044
• LogD (pH = 7.4): 1.8730259
• Log P: 2.7337778
• 摩尔折射率: 98.6762 cm^3

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.88