N-(furan-2-ylmethyl)-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 470286
• 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)NCc2occc2)ccc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccccn1)NCc1ccco1
• InChI: InChI=1S/C19H19N3O4S/c23-19(21-14-17-7-4-12-26-17)15-5-3-8-18(13-15)27(24,25)22-11-9-16-6-1-2-10-20-16/h1-8,10,12-13,22H,9,11,14H2,(H,21,23)
• InChIKey: RCQIGURGBADVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-furylmethyl)-3-{[(2-pyridin-2-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.882513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4433455
• LogD (pH = 7.4): 1.4854261
• Log P: 1.487274
• 摩尔折射率: 100.7241 cm^3
• 极化性: 39.14478 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.38
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7