N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(3-phenylpropyl)amino]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 663894
• 分子式: C24H31N5O4S
• 平均质量: 485.59904
• 单一同位素质量: 485.2096755
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nonc2C)C)cc(c1)NCCCc1ccccc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCCCc2ccccc2)cc(c1)C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C24H31N5O4S/c1-17(2)28-34(31,32)22-14-20(24(30)29(4)16-23-18(3)26-33-27-23)13-21(15-22)25-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17,25,28H,8,11-12,16H2,1-4H3
• InChIKey: DYYYPHFHTRVDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[(3-phenylpropyl)amino]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-(isopropylsulfamoyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(3-phenylpropyl)amino]benzamide
• 别名: 3-[(isopropylamino)sulfonyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(3-phenylpropyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.9395075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3296082
• LogD (pH = 7.4): 2.3298435
• Log P: 2.3309696
• 摩尔折射率: 134.3667 cm^3
• 极化性: 50.32988 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.35
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 9