4-(2-methoxyphenoxy)-1-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine

• ChemBase编号: 707886
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C24H28N2O5/c1-28-20-7-5-6-17(15-20)14-18-16-23(31-25-18)24(27)26-12-10-19(11-13-26)30-22-9-4-3-8-21(22)29-2/h3-9,15,19,23H,10-14,16H2,1-2H3
• InChIKey: AZLZMOCMEAQVFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.379404
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.930686
• LogD (pH = 7.4): 2.9335825
• Log P: 2.9336197
• 摩尔折射率: 115.7171 cm^3
• 极化性: 45.2316 Å^3
• 极化表面积: 69.59 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: 3.81
• LOG S: -3.08
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5