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

• ChemBase编号: 477246
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)8-13-9-15(23-19-13)17(20)18-10-12-6-5-7-14(21-3)16(12)22-4/h5-7,9,11H,8,10H2,1-4H3,(H,18,20)
• InChIKey: ZZZNBRMPZMCEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.3833275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3047318
• LogD (pH = 7.4): 2.304693
• Log P: 2.304733
• 摩尔折射率: 87.2596 cm^3
• 极化性: 32.941143 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.42
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7