3-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 636581
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C13H21N3O4S/c1-3-11-12(10(2)20-15-11)13(17)14-6-9-21(18,19)16-7-4-5-8-16/h3-9H2,1-2H3,(H,14,17)
• InChIKey: WRAQXMZSFSRRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.304326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25786775
• LogD (pH = 7.4): -0.2578613
• Log P: -0.25786072
• 摩尔折射率: 79.3993 cm^3
• 极化性: 30.294691 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.14
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5