3-(furan-2-yl)-N-[(3-methyloxetan-3-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 828725
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c1(C(CC(=O)NCC2(COC2)C)c2ccccc2)occc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCC1(C)COC1
• InChI: InChI=1S/C18H21NO3/c1-18(12-21-13-18)11-19-17(20)10-15(16-8-5-9-22-16)14-6-3-2-4-7-14/h2-9,15H,10-13H2,1H3,(H,19,20)
• InChIKey: MNOGBUFPMRWJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-[(3-methyloxetan-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(furan-2-yl)-N-[(3-methyloxetan-3-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-furyl)-N-[(3-methyloxetan-3-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.372289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0978773
• LogD (pH = 7.4): 2.0978775
• Log P: 2.0978775
• 摩尔折射率: 83.9786 cm^3
• 极化性: 32.68626 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.99
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 6