N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 785406
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: c1(c(ocn1)C(C)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ncoc1C(C)C)O
• InChI: InChI=1S/C17H22N2O5/c1-11(2)16-15(19-10-24-16)17(21)18-8-12(20)9-23-14-6-4-5-13(7-14)22-3/h4-7,10-12,20H,8-9H2,1-3H3,(H,18,21)
• InChIKey: OFXAGULGALBGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-isopropyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-isopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.80333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3184038
• LogD (pH = 7.4): 1.3184037
• Log P: 1.3184038
• 摩尔折射率: 87.4937 cm^3
• 极化性: 33.59962 Å^3
• 极化表面积: 93.82 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.96
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8