N-[(2-phenoxypyridin-3-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 464425
• 分子式: C19H17N3O4S
• 平均质量: 383.42098
• 单一同位素质量: 383.09397704
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2c(Oc3ccccc3)nccc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C19H17N3O4S/c20-27(24,25)17-10-8-14(9-11-17)18(23)22-13-15-5-4-12-21-19(15)26-16-6-2-1-3-7-16/h1-12H,13H2,(H,22,23)(H2,20,24,25)
• InChIKey: LOMPSAXTKGMOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(2-phenoxypyridin-3-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(2-phenoxypyridin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.949497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.255059
• LogD (pH = 7.4): 2.2540536
• Log P: 2.2551384
• 摩尔折射率: 101.201 cm^3
• 极化性: 39.31855 Å^3
• 极化表面积: 111.38 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: 1.73
• LOG S: -3.47
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 6