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

• ChemBase编号: 827193
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H24N2O4/c1-13-5-4-6-16(11-13)24-15-7-9-21(10-8-15)19(22)18-17(12-23-3)14(2)25-20-18/h4-6,11,15H,7-10,12H2,1-3H3
• InChIKey: ZASPJHCYRCTPFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2626047
• LogD (pH = 7.4): 2.2626047
• Log P: 2.2626047
• 摩尔折射率: 95.742 cm^3
• 极化性: 35.83313 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.69
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5