N-cyclopropyl-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 401380
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: C1(C(=O)NC2CC2)ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NC1CC1
• InChI: InChI=1S/C18H18N2O2/c21-18(19-14-8-9-14)17-11-15(20-22-17)10-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,14,17H,8-11H2,(H,19,21)
• InChIKey: YMYQLZWETQEDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8161705
• LogD (pH = 7.4): 2.8279638
• Log P: 2.8281162
• 摩尔折射率: 83.5712 cm^3
• 极化性: 33.74381 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.54
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 4