1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2-methylphenoxy)piperidine

• ChemBase编号: 325546
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C24H26N2O5/c1-17-7-3-4-8-21(17)30-18-11-13-26(14-12-18)24(27)20-15-19(31-25-20)16-29-23-10-6-5-9-22(23)28-2/h3-10,15,18H,11-14,16H2,1-2H3
• InChIKey: IXGQERXALGHZSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5163982
• LogD (pH = 7.4): 3.5163982
• Log P: 3.5163982
• 摩尔折射率: 116.4417 cm^3
• 极化性: 44.31685 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.12
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6