N-[(3-methylpyridin-2-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 701832
• 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)NCc2ncccc2C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCc1ncccc1C
• InChI: InChI=1S/C18H21N3O4S/c1-13-4-3-8-19-17(13)11-20-18(22)14-5-2-6-16(10-14)26(23,24)21-15-7-9-25-12-15/h2-6,8,10,15,21H,7,9,11-12H2,1H3,(H,20,22)
• InChIKey: BLNVEFWXXJYFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(3-methylpyridin-2-yl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(3-methylpyridin-2-yl)methyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.865933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.822262
• LogD (pH = 7.4): 0.8780926
• Log P: 0.88018936
• 摩尔折射率: 97.6725 cm^3
• 极化性: 38.10746 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.35
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5