N-[2-(dimethylsulfamoyl)ethyl]-5-(3-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 622470
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H20N2O5S/c1-18(2)24(20,21)10-9-17-16(19)15-8-7-14(23-15)12-5-4-6-13(11-12)22-3/h4-8,11H,9-10H2,1-3H3,(H,17,19)
• InChIKey: KEXTZWSHKZXPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-(3-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-(3-methoxyphenyl)furan-2-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-(3-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.52532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41013092
• LogD (pH = 7.4): 0.4101309
• Log P: 0.41013092
• 摩尔折射率: 89.916 cm^3
• 极化性: 36.208733 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.23
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6