N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 452616
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)OC)OC)C2CCCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N(C1CCCC1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H28N2O4/c1-4-7-18-13-19(22-27-18)21(24)23(16-8-5-6-9-16)14-15-12-17(25-2)10-11-20(15)26-3/h10-13,16H,4-9,14H2,1-3H3
• InChIKey: NVVHZBRRNHPXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9521189
• LogD (pH = 7.4): 3.9521189
• Log P: 3.9521189
• 摩尔折射率: 104.2267 cm^3
• 极化性: 39.563213 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.45
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8