3-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 325556
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Nc1cc(c3ocnc3)ccc1)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C18H20N4O4/c1-21-10-18(26-17(21)24)6-3-7-22(11-18)16(23)20-14-5-2-4-13(8-14)15-9-19-12-25-15/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,20,23)
• InChIKey: DCXLZVKZTXMILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: 3-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: 3-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.149521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9165131
• LogD (pH = 7.4): 0.91651815
• Log P: 0.9165189
• 摩尔折射率: 94.1599 cm^3
• 极化性: 36.64104 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2