4-benzoyl-1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 824506
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C25H26N2O4/c1-17-7-6-8-18(2)24(17)30-16-21-15-22(26-31-21)25(29)27-13-11-20(12-14-27)23(28)19-9-4-3-5-10-19/h3-10,15,20H,11-14,16H2,1-2H3
• InChIKey: HGJHFRCCQDMBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzoyl-1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 4-benzoyl-1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• 别名: [1-({5-[(2,6-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: 44.76502 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: 3.24
• LOG S: -5.57
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6