N-ethyl-3-(2-methylpropyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 449465
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(C(=O)N(CC2CCOCC2)CC)cc(no1)CC(C)C
• Canonical SMILES: CCN(C(=O)c1onc(c1)CC(C)C)CC1CCOCC1
• InChI: InChI=1S/C16H26N2O3/c1-4-18(11-13-5-7-20-8-6-13)16(19)15-10-14(17-21-15)9-12(2)3/h10,12-13H,4-9,11H2,1-3H3
• InChIKey: FZHUXMSYNBQYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-methylpropyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-ethyl-3-(2-methylpropyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-ethyl-3-isobutyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8978726
• LogD (pH = 7.4): 1.8978733
• Log P: 1.8978733
• 摩尔折射率: 82.6594 cm^3
• 极化性: 31.160643 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: 0.93
• LOG S: -2.14
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6