N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 726127
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1noc(c1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C19H24N2O5/c1-13-5-6-16(17(9-13)24-2)25-11-14-10-15(21-26-14)18(23)20-19(12-22)7-3-4-8-19/h5-6,9-10,22H,3-4,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: XVRRLLOKYFWESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-5-[(2-methoxy-4-methylphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.400102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2288795
• LogD (pH = 7.4): 2.2288756
• Log P: 2.2288795
• 摩尔折射率: 96.1559 cm^3
• 极化性: 36.54726 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.75
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7