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

• ChemBase编号: 721952
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C18H23N3O3/c1-3-16-20-13(2)17(24-16)18(22)21(12-15-8-6-10-23-15)11-14-7-4-5-9-19-14/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3
• InChIKey: CMRHASYMJCMMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-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): 1.0772917
• LogD (pH = 7.4): 1.0947357
• Log P: 1.0949631
• 摩尔折射率: 89.364 cm^3
• 极化性: 34.255352 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6