3-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 767912
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(CC(=O)NC)C)C)cc(c1C)C)N
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C)C
• InChI: InChI=1S/C15H23N3O4S/c1-9-6-12(8-13(11(9)3)23(16,21)22)15(20)18(5)10(2)7-14(19)17-4/h6,8,10H,7H2,1-5H3,(H,17,19)(H2,16,21,22)
• InChIKey: VMVYDHABJQQWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]-N-methylbutanamide
• 别名: 3-(aminosulfonyl)-N,4,5-trimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.17618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45240805
• LogD (pH = 7.4): 0.45177272
• Log P: 0.4524163
• 摩尔折射率: 89.0918 cm^3
• 极化性: 34.292786 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.2
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5