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

• ChemBase编号: 403307
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C20H26N2O5/c1-24-11-9-15-6-3-4-10-22(15)20(23)19-13-18(27-21-19)14-26-17-8-5-7-16(12-17)25-2/h5,7-8,12-13,15H,3-4,6,9-11,14H2,1-2H3
• InChIKey: BNXSVOZIOXIOLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.273883
• LogD (pH = 7.4): 2.273883
• Log P: 2.273883
• 摩尔折射率: 101.1374 cm^3
• 极化性: 38.522804 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.12
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6