N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 314862
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1nc(no1)CCC)C)c1cc(ccc1)C)C
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)CN(S(=O)(=O)C)c1cccc(c1)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-5-7-15-18-16(25-19-15)11-20(3)17(22)12-21(26(4,23)24)14-9-6-8-13(2)10-14/h6,8-10H,5,7,11-12H2,1-4H3
• InChIKey: ATTJOPVNFXBDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-[(3-methylphenyl)(methylsulfonyl)amino]-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.836489
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7698677
• LogD (pH = 7.4): 1.7698677
• Log P: 1.7698677
• 摩尔折射率: 98.7873 cm^3
• 极化性: 38.04126 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.4
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7