N,N-dimethyl-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine-1-sulfonamide

• ChemBase编号: 512941
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(no2)CC(C)C)CC1)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H24N4O4S/c1-11(2)9-12-10-13(22-15-12)14(19)17-5-7-18(8-6-17)23(20,21)16(3)4/h10-11H,5-9H2,1-4H3
• InChIKey: MGATUBWJBXDAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperazine-1-sulfonamide
• 别名: 4-[(3-isobutylisoxazol-5-yl)carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32037306
• LogD (pH = 7.4): -0.32037103
• Log P: -0.320371
• 摩尔折射率: 87.1077 cm^3
• 极化性: 33.72255 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.9
• LOG S: -1.4
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3