4-[5-(4-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1-cyclopentylpiperazin-2-one

• ChemBase编号: 525071
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H25N3O5/c1-15(26)16-6-8-18(9-7-16)29-14-19-12-20(23-30-19)22(28)24-10-11-25(21(27)13-24)17-4-2-3-5-17/h6-9,12,17H,2-5,10-11,13-14H2,1H3
• InChIKey: WZSWVUQTBNSMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-[5-(4-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1-cyclopentylpiperazin-2-one
• 别名: 4-({5-[(4-acetylphenoxy)methyl]-3-isoxazolyl}carbonyl)-1-cyclopentyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.26551
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3676542
• LogD (pH = 7.4): 1.3676542
• Log P: 1.3676542
• 摩尔折射率: 109.5003 cm^3
• 极化性: 41.396397 Å^3
• 极化表面积: 92.95 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: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.04
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6