N-butyl-N-(4-hydroxybutyl)-2-[N-(4-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 759661
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: S(=O)(=O)(N(CC(=O)N(CCCC)CCCCO)c1ccc(cc1)C)C
• Canonical SMILES: OCCCCN(C(=O)CN(S(=O)(=O)C)c1ccc(cc1)C)CCCC
• InChI: InChI=1S/C18H30N2O4S/c1-4-5-12-19(13-6-7-14-21)18(22)15-20(25(3,23)24)17-10-8-16(2)9-11-17/h8-11,21H,4-7,12-15H2,1-3H3
• InChIKey: SGXFUFISMLDIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(4-hydroxybutyl)-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-butyl-N-(4-hydroxybutyl)-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• 别名: N-butyl-N-(4-hydroxybutyl)-2-[(4-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.852434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4129947
• LogD (pH = 7.4): 1.4129946
• Log P: 1.4129947
• 摩尔折射率: 100.0552 cm^3
• 极化性: 39.498318 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.01
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 10