N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 635561
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC(COc1ccc(c(c1)C)Cl)O)C
• InChI: InChI=1S/C17H21ClN2O4/c1-4-15-20-11(3)16(24-15)17(22)19-8-12(21)9-23-13-5-6-14(18)10(2)7-13/h5-7,12,21H,4,8-9H2,1-3H3,(H,19,22)
• InChIKey: OFEVQMXFOYSMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.680476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9956055
• LogD (pH = 7.4): 1.995606
• Log P: 1.9956062
• 摩尔折射率: 90.6398 cm^3
• 极化性: 34.65134 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 2.23
• LOG S: -3.68
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7