1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 707495
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C23H26N4O4/c1-15-6-4-7-16(2)21(15)30-14-18-12-19(25-31-18)23(29)27-10-5-8-17(13-27)20(28)22-24-9-11-26(22)3/h4,6-7,9,11-12,17H,5,8,10,13-14H2,1-3H3
• InChIKey: WCBKLYSYFVILAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.6890745
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9850967
• LogD (pH = 7.4): 3.0010796
• Log P: 3.0012877
• 摩尔折射率: 116.4092 cm^3
• 极化性: 43.391727 Å^3
• 极化表面积: 90.46 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: 7
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.81
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6