3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-(1-methoxypropan-2-yl)benzamide

• ChemBase编号: 544016
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(NCC(=O)NC1CC1)c1cc(C(=O)NC(COC)C)ccc1
• Canonical SMILES: COCC(NC(=O)c1cccc(c1)S(=O)(=O)NCC(=O)NC1CC1)C
• InChI: InChI=1S/C16H23N3O5S/c1-11(10-24-2)18-16(21)12-4-3-5-14(8-12)25(22,23)17-9-15(20)19-13-6-7-13/h3-5,8,11,13,17H,6-7,9-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: XNVSWGSIJFJHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-(1-methoxypropan-2-yl)benzamide
• IUPAC传统名: 3-[(cyclopropylcarbamoyl)methylsulfamoyl]-N-(1-methoxypropan-2-yl)benzamide
• 别名: 3-({[2-(cyclopropylamino)-2-oxoethyl]amino}sulfonyl)-N-(2-methoxy-1-methylethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.855332
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39286727
• LogD (pH = 7.4): -0.3941961
• Log P: -0.39285016
• 摩尔折射率: 92.5647 cm^3
• 极化性: 36.289917 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.87
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 8