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

• ChemBase编号: 717602
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: S(=O)(=O)(CCNC(=O)c1oc(c(c1)CN(CC)CC)CC)NC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCS(=O)(=O)NC)CC
• InChI: InChI=1S/C15H27N3O4S/c1-5-13-12(11-18(6-2)7-3)10-14(22-13)15(19)17-8-9-23(20,21)16-4/h10,16H,5-9,11H2,1-4H3,(H,17,19)
• InChIKey: CKMVBQHSOABJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(methylsulfamoyl)ethyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(methylsulfamoyl)ethyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-{2-[(methylamino)sulfonyl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 11.691031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4844809
• LogD (pH = 7.4): -0.71036464
• Log P: 0.15399604
• 摩尔折射率: 91.256 cm^3
• 极化性: 35.268772 Å^3
• 极化表面积: 91.65 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: 1.47
• LOG S: -2.97
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 9