N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 560797
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1c(cc(o1)CN(C(=O)C1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C1CCOCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H20N2O3/c1-19(17(20)14-7-9-21-10-8-14)12-15-11-16(18-22-15)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3
• InChIKey: SDDOAQDNBSZAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxane-4-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8801644
• LogD (pH = 7.4): 1.8801649
• Log P: 1.880165
• 摩尔折射率: 83.7063 cm^3
• 极化性: 33.160954 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4