N-methyl-3-{[3-(3-methylphenyl)propyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 526252
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCC)C)ccc1)NCCCc1cc(ccc1)C
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)S(=O)(=O)NCCCc1cccc(c1)C)C
• InChI: InChI=1S/C21H28N2O3S/c1-4-14-23(3)21(24)19-11-6-12-20(16-19)27(25,26)22-13-7-10-18-9-5-8-17(2)15-18/h5-6,8-9,11-12,15-16,22H,4,7,10,13-14H2,1-3H3
• InChIKey: ZVVHXVIXAWNROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[3-(3-methylphenyl)propyl]sulfamoyl}-N-propylbenzamide
• IUPAC传统名: N-methyl-3-{[3-(3-methylphenyl)propyl]sulfamoyl}-N-propylbenzamide
• 别名: N-methyl-3-({[3-(3-methylphenyl)propyl]amino}sulfonyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 9.881956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9513838
• LogD (pH = 7.4): 3.9501338
• Log P: 3.9513998
• 摩尔折射率: 110.2668 cm^3
• 极化性: 42.677395 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.23
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8