N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 435613
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N2O4/c21-12-13(9-15-7-4-8-23-15)11-19-18(22)16-10-17(24-20-16)14-5-2-1-3-6-14/h1-8,10,13,21H,9,11-12H2,(H,19,22)
• InChIKey: CLQUXXPJKKIRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.745138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6970775
• LogD (pH = 7.4): 1.6970757
• Log P: 1.6970775
• 摩尔折射率: 88.9318 cm^3
• 极化性: 34.556515 Å^3
• 极化表面积: 88.5 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: 1.43
• LOG S: -2.8
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 7