2-ethyl-N-(2-methoxyethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 479901
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)c(nc(o1)CC)C
• Canonical SMILES: COCCN(C(=O)c1oc(nc1C)CC)Cc1cccnc1
• InChI: InChI=1S/C16H21N3O3/c1-4-14-18-12(2)15(22-14)16(20)19(8-9-21-3)11-13-6-5-7-17-10-13/h5-7,10H,4,8-9,11H2,1-3H3
• InChIKey: PHNGZQIALPPCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(2-methoxyethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-methoxyethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(2-methoxyethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4756648
• LogD (pH = 7.4): 0.5469172
• Log P: 0.54792666
• 摩尔折射率: 82.675 cm^3
• 极化性: 31.30456 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -0.84
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7