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

• ChemBase编号: 341206
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H21N3O4S/c1-3-11-15-10(2)12(20-11)13(17)14-6-9-21(18,19)16-7-4-5-8-16/h3-9H2,1-2H3,(H,14,17)
• InChIKey: DXWQBRUOTCQGHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.927714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8370109
• LogD (pH = 7.4): -0.8370103
• Log P: -0.8370102
• 摩尔折射率: 77.8352 cm^3
• 极化性: 30.29769 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: -0.21
• LOG S: -2.63
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5