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

• ChemBase编号: 379713
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1c(cc(o1)CN(C(=O)[C@@H]1OCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)[C@H]1CCCO1
• InChI: InChI=1S/C16H18N2O3/c1-18(16(19)15-8-5-9-20-15)11-13-10-14(17-21-13)12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9,11H2,1H3/t15-/m1/s1
• InChIKey: UDEMMIXQFFGAFL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]oxolane-2-carboxamide
• 别名: (2R)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]tetrahydro-2-furancarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.79
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.23

JChem

• 摩尔折射率: 78.6953 cm^3
• 极化性: 31.319279 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
• Acid pKa: 19.920849
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9027909
• LogD (pH = 7.4): 1.9027914
• Log P: 1.9027914