N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 594659
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)C(C)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O4S/c1-5-20(18(21)16-12-17(13(2)3)24-19-16)10-11-25(22,23)15-8-6-14(4)7-9-15/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: KOCFWJDPWKRLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-isopropyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-isopropyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.123941
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7731385
• LogD (pH = 7.4): 2.7731385
• Log P: 2.7731385
• 摩尔折射率: 97.5309 cm^3
• 极化性: 37.50141 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7