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

• ChemBase编号: 429048
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C22H30N2O4/c1-16-6-7-17(2)21(13-16)27-15-19-14-20(23-28-19)22(25)24-10-8-18(9-11-24)5-4-12-26-3/h6-7,13-14,18H,4-5,8-12,15H2,1-3H3
• InChIKey: WLGDQEIKQXCCTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7682502
• LogD (pH = 7.4): 3.7682502
• Log P: 3.7682502
• 摩尔折射率: 109.608 cm^3
• 极化性: 41.342983 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.72
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7