N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 339769
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2occc2)Cc2ncccc2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N(Cc1ccco1)Cc1ccccn1)S(=O)(=O)N
• InChI: InChI=1S/C19H19N3O4S/c1-14-7-8-17(27(20,24)25)11-18(14)19(23)22(13-16-6-4-10-26-16)12-15-5-2-3-9-21-15/h2-11H,12-13H2,1H3,(H2,20,24,25)
• InChIKey: UFUNWDFTVVDTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(2-furylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.187823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7460167
• LogD (pH = 7.4): 1.762829
• Log P: 1.7636827
• 摩尔折射率: 101.0659 cm^3
• 极化性: 39.069527 Å^3
• 极化表面积: 106.5 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: 0.58
• LOG S: -1.21
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 6