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

• ChemBase编号: 365240
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(NCc1ncccc1C)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncccc1C)NC1COCC1
• InChI: InChI=1S/C18H21N3O4S/c1-13-4-3-8-19-17(13)11-20-26(23,24)16-6-2-5-14(10-16)18(22)21-15-7-9-25-12-15/h2-6,8,10,15,20H,7,9,11-12H2,1H3,(H,21,22)
• InChIKey: VIYWEZBYZVNVRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82529306
• LogD (pH = 7.4): 0.8781314
• Log P: 0.88018936
• 摩尔折射率: 97.6725 cm^3
• 极化性: 38.107372 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: 0.53
• LOG S: -1.09
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5