3-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 854966
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCc1ccncc1
• InChI: InChI=1S/C18H21N3O4S/c22-18(20-10-6-14-4-8-19-9-5-14)15-2-1-3-17(12-15)26(23,24)21-16-7-11-25-13-16/h1-5,8-9,12,16,21H,6-7,10-11,13H2,(H,20,22)
• InChIKey: KDILJEFIVMDCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(oxolan-3-yl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• 别名: N-(2-pyridin-4-ylethyl)-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4576456
• LogD (pH = 7.4): 0.570909
• Log P: 0.57395726
• 摩尔折射率: 97.9085 cm^3
• 极化性: 38.18229 Å^3
• 极化表面积: 97.39 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: 2
• Log P: 0.31
• LOG S: -2.21
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 6