5-(3-methoxyphenoxymethyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 446695
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCC1(N2CCCCC2)CCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C24H33N3O4/c1-29-19-9-8-10-20(15-19)30-17-21-16-22(26-31-21)23(28)25-18-24(11-4-2-5-12-24)27-13-6-3-7-14-27/h8-10,15-16H,2-7,11-14,17-18H2,1H3,(H,25,28)
• InChIKey: SZNRNBAOCHVIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1588545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46448815
• LogD (pH = 7.4): 2.0004764
• Log P: 3.7191396
• 摩尔折射率: 119.5845 cm^3
• 极化性: 45.95937 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 4.96
• LOG S: -4.8
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7