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

• ChemBase编号: 821290
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N3O4S/c1-13-15(16(19-24-13)14-7-3-2-4-8-14)17(21)18-9-12-25(22,23)20-10-5-6-11-20/h2-4,7-8H,5-6,9-12H2,1H3,(H,18,21)
• InChIKey: DTLVLKMMTIMFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8427305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9433079
• LogD (pH = 7.4): 0.9433088
• Log P: 0.94330895
• 摩尔折射率: 94.9451 cm^3
• 极化性: 37.52437 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: 1.06
• LOG S: -2.75
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5