N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 414241
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(C(=O)N(Cc2cc(no2)c2ccccc2)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: CN(C(=O)C1CC(=O)OC21CCCCC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-23(14-16-12-18(22-27-16)15-8-4-2-5-9-15)20(25)17-13-19(24)26-21(17)10-6-3-7-11-21/h2,4-5,8-9,12,17H,3,6-7,10-11,13-14H2,1H3
• InChIKey: YPYSESAUEGREFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-methyl-2-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.239216
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.933747
• LogD (pH = 7.4): 2.9337473
• Log P: 2.9337473
• 摩尔折射率: 99.6097 cm^3
• 极化性: 39.87435 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4