N-(dicyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 352287
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)NC(C2CC2)C2CC2)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C19H22N2O3/c1-23-16-8-2-12(3-9-16)10-15-11-17(24-21-15)19(22)20-18(13-4-5-13)14-6-7-14/h2-3,8-9,11,13-14,18H,4-7,10H2,1H3,(H,20,22)
• InChIKey: OKWOVBJMYXZNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-(dicyclopropylmethyl)-3-(4-methoxybenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.562242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7610683
• LogD (pH = 7.4): 2.7610426
• Log P: 2.761069
• 摩尔折射率: 90.6834 cm^3
• 极化性: 34.470936 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.36
• LOG S: -4.93
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6