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

• ChemBase编号: 698123
• 分子式: C20H31N5O4S
• 平均质量: 437.55624
• 单一同位素质量: 437.2096755
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nonc2C)C)cc(c1)NCCC(C)C)NC(C)C
• Canonical SMILES: CC(CCNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C20H31N5O4S/c1-13(2)7-8-21-17-9-16(10-18(11-17)30(27,28)24-14(3)4)20(26)25(6)12-19-15(5)22-29-23-19/h9-11,13-14,21,24H,7-8,12H2,1-6H3
• InChIKey: YMYBCLKRQAHPGV-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-methylbutyl)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-methylbutyl)amino]benzamide
• 别名: 3-[(isopropylamino)sulfonyl]-N-methyl-5-[(3-methylbutyl)amino]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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): 1.4825459
• LogD (pH = 7.4): 1.483055
• Log P: 1.4841847
• 摩尔折射率: 118.8203 cm^3
• 极化性: 44.53008 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.25
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 7