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

• ChemBase编号: 320561
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)N2CC(COC)CCC2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)C1ON=C(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O4/c1-23-13-15-6-4-8-21(12-15)19(22)18-11-16(20-25-18)9-14-5-3-7-17(10-14)24-2/h3,5,7,10,15,18H,4,6,8-9,11-13H2,1-2H3
• InChIKey: PYMKBJKDEHSLOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.377977
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8956751
• LogD (pH = 7.4): 1.9023377
• Log P: 1.9024233
• 摩尔折射率: 94.4644 cm^3
• 极化性: 36.821377 Å^3
• 极化表面积: 60.36 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.82
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4