4-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 727344
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(N(CCC(=O)NC)C)c1ccc(C(=O)NC2CCOC2)cc1
• Canonical SMILES: CNC(=O)CCN(S(=O)(=O)c1ccc(cc1)C(=O)NC1COCC1)C
• InChI: InChI=1S/C16H23N3O5S/c1-17-15(20)7-9-19(2)25(22,23)14-5-3-12(4-6-14)16(21)18-13-8-10-24-11-13/h3-6,13H,7-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: MFTAOWWGHGBGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 4-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• 别名: 4-({methyl[3-(methylamino)-3-oxopropyl]amino}sulfonyl)-N-(tetrahydro-3-furanyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.993568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8660992
• LogD (pH = 7.4): -0.8660992
• Log P: -0.86609906
• 摩尔折射率: 93.0974 cm^3
• 极化性: 36.29031 Å^3
• 极化表面积: 104.81 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: -0.51
• LOG S: -2.77
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6