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

• ChemBase编号: 727869
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(ON=C(C1)Cc1c2c(ccc1)cccc2)C(=O)NCC1CCOCC1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NCC1CCOCC1
• InChI: InChI=1S/C21H24N2O3/c24-21(22-14-15-8-10-25-11-9-15)20-13-18(23-26-20)12-17-6-3-5-16-4-1-2-7-19(16)17/h1-7,15,20H,8-14H2,(H,22,24)
• InChIKey: BHPGFPIWQGJPCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7723594
• LogD (pH = 7.4): 2.7841856
• Log P: 2.7843385
• 摩尔折射率: 99.6535 cm^3
• 极化性: 39.951794 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.62
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5