N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-5-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 541057
• 分子式: C16H19ClN2O3S
• 平均质量: 354.85166
• 单一同位素质量: 354.08049116
• SMILES: c1(noc(c1)CC)C(=O)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CC)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN2O3S/c1-2-13-11-15(18-22-13)16(21)19(7-9-20)8-10-23-14-5-3-12(17)4-6-14/h3-6,11,20H,2,7-10H2,1H3
• InChIKey: WLAXURUTSKUFEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-5-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-5-ethyl-N-(2-hydroxyethyl)-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-5-ethyl-N-(2-hydroxyethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8279128
• LogD (pH = 7.4): 2.827913
• Log P: 2.827913
• 摩尔折射率: 93.8217 cm^3
• 极化性: 35.307297 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 8