N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 855377
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CCCC2)cc(no1)CC(C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1onc(c1)CC(C)C)C1CCCC1
• InChI: InChI=1S/C21H28N2O3/c1-15(2)12-17-13-20(26-22-17)21(24)23(18-9-5-6-10-18)14-16-8-4-7-11-19(16)25-3/h4,7-8,11,13,15,18H,5-6,9-10,12,14H2,1-3H3
• InChIKey: PZYAGYMKGWCMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-cyclopentyl-3-isobutyl-N-(2-methoxybenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0407815
• LogD (pH = 7.4): 4.0407825
• Log P: 4.0407825
• 摩尔折射率: 102.1063 cm^3
• 极化性: 38.870556 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.49
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7