1-{3-[(benzylsulfamoyl)amino]propyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 507763
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCCn1c(=O)cccc1C
• Canonical SMILES: Cc1cccc(=O)n1CCCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H21N3O3S/c1-14-7-5-10-16(20)19(14)12-6-11-17-23(21,22)18-13-15-8-3-2-4-9-15/h2-5,7-10,17-18H,6,11-13H2,1H3
• InChIKey: KRXSSOMDFPNOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(benzylsulfamoyl)amino]propyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(benzylsulfamoyl)amino]propyl}-6-methylpyridin-2-one
• 别名: N-benzyl-N'-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.99465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51156557
• LogD (pH = 7.4): 0.51146895
• Log P: 0.5115668
• 摩尔折射率: 92.9051 cm^3
• 极化性: 35.58245 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.77
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6