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

• ChemBase编号: 773925
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C17H22N2O3S/c1-3-15-18-12(2)16(22-15)17(20)19(9-13-6-8-23-11-13)10-14-5-4-7-21-14/h6,8,11,14H,3-5,7,9-10H2,1-2H3
• InChIKey: YAWYDXDDWJZACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.011605
• LogD (pH = 7.4): 2.0116055
• Log P: 2.0116055
• 摩尔折射率: 89.1489 cm^3
• 极化性: 33.832497 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.08
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6