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

• ChemBase编号: 349676
• 分子式: C22H26ClN3O4
• 平均质量: 431.91254
• 单一同位素质量: 431.16118401
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCC2)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C22H26ClN3O4/c1-14-9-17(10-15(2)21(14)23)29-13-18-11-19(24-30-18)22(28)25-7-8-26(20(27)12-25)16-5-3-4-6-16/h9-11,16H,3-8,12-13H2,1-2H3
• InChIKey: HKBNVBBAORRQCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.415546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4408941
• LogD (pH = 7.4): 3.4408941
• Log P: 3.4408941
• 摩尔折射率: 113.9847 cm^3
• 极化性: 43.060925 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.84
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5