3-(naphthalen-1-ylmethyl)-N-(prop-2-en-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 626815
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: C1(ON=C(C1)Cc1c2c(ccc1)cccc2)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)C1ON=C(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H18N2O2/c1-2-10-19-18(21)17-12-15(20-22-17)11-14-8-5-7-13-6-3-4-9-16(13)14/h2-9,17H,1,10-12H2,(H,19,21)
• InChIKey: TUKPYECPCVJVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-1-ylmethyl)-N-(prop-2-en-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(naphthalen-1-ylmethyl)-N-(prop-2-en-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-allyl-3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.997962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0797493
• LogD (pH = 7.4): 3.0936217
• Log P: 3.0938015
• 摩尔折射率: 85.5227 cm^3
• 极化性: 34.244225 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.36
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5