4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]thiomorpholine

• ChemBase编号: 666599
• 分子式: C16H17ClN2O4S
• 平均质量: 368.83518
• 单一同位素质量: 368.05975571
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H17ClN2O4S/c1-21-11-2-3-15(13(17)8-11)22-10-12-9-14(18-23-12)16(20)19-4-6-24-7-5-19/h2-3,8-9H,4-7,10H2,1H3
• InChIKey: MZQCHINRRUZZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]thiomorpholine
• IUPAC传统名: 4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]thiomorpholine
• 别名: 4-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3159692
• LogD (pH = 7.4): 2.3159692
• Log P: 2.3159692
• 摩尔折射率: 93.5812 cm^3
• 极化性: 35.47999 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.33
• LOG S: -4.08
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4