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

• ChemBase编号: 850623
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C24H31N3O4/c1-18(28)19-8-7-9-20(14-19)30-16-21-15-22(26-31-21)23(29)25-17-24(10-3-4-11-24)27-12-5-2-6-13-27/h7-9,14-15H,2-6,10-13,16-17H2,1H3,(H,25,29)
• InChIKey: DIYJBJBSVJFSDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15715691
• LogD (pH = 7.4): 1.480395
• Log P: 2.9898896
• 摩尔折射率: 118.9231 cm^3
• 极化性: 45.338264 Å^3
• 极化表面积: 84.67 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: 4.05
• LOG S: -4.93
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8