1-(furan-2-carbonyl)-4-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 328604
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: C1(C(=O)N2CCN(C(=O)c3occc3)CC2)ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C24H23N3O4/c28-23(21-9-4-14-30-21)26-10-12-27(13-11-26)24(29)22-16-19(25-31-22)15-18-7-3-6-17-5-1-2-8-20(17)18/h1-9,14,22H,10-13,15-16H2
• InChIKey: OZTXDOQWDZRDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine
• 别名: 1-(2-furoyl)-4-{[3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 15.35947
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5708911
• LogD (pH = 7.4): 2.574615
• Log P: 2.5746627
• 摩尔折射率: 114.6394 cm^3
• 极化性: 44.86949 Å^3
• 极化表面积: 75.35 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.23
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4