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

• ChemBase编号: 649442
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(noc(c1)CCC)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC(COc1ccc(c(c1)C)Cl)O
• InChI: InChI=1S/C17H21ClN2O4/c1-3-4-14-8-16(20-24-14)17(22)19-9-12(21)10-23-13-5-6-15(18)11(2)7-13/h5-8,12,21H,3-4,9-10H2,1-2H3,(H,19,22)
• InChIKey: VNKUJVLTNOFTMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3725815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0957909
• LogD (pH = 7.4): 3.0957868
• Log P: 3.095791
• 摩尔折射率: 91.7385 cm^3
• 极化性: 34.72738 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8