5-tert-butyl-4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 627726
• 分子式: C15H21F3N2O3
• 平均质量: 334.3340496
• 单一同位素质量: 334.1504272
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1CCOC(C1)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C15H21F3N2O3/c1-14(2,3)12-9(6-10(23-12)13(19)21)7-20-4-5-22-11(8-20)15(16,17)18/h6,11H,4-5,7-8H2,1-3H3,(H2,19,21)
• InChIKey: LHCNNKDCTRQCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8561747
• LogD (pH = 7.4): 2.0831318
• Log P: 2.0869498
• 摩尔折射率: 78.8082 cm^3
• 极化性: 29.294216 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.05
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5