4-benzoyl-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 694586
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C25H26N2O4/c1-17-8-9-21(14-18(17)2)30-16-22-15-23(26-31-22)25(29)27-12-10-20(11-13-27)24(28)19-6-4-3-5-7-19/h3-9,14-15,20H,10-13,16H2,1-2H3
• InChIKey: YWVZPZLBACBYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzoyl-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 4-benzoyl-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• 别名: [1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl](phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.309908
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3626294
• LogD (pH = 7.4): 4.3626294
• Log P: 4.3626294
• 摩尔折射率: 119.2345 cm^3
• 极化性: 44.762634 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.56
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6