N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 367850
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H24N2O4/c1-14-17(18(22-26-14)15-5-3-2-4-6-15)19(23)21-16-7-10-25-20(13-16)8-11-24-12-9-20/h2-6,16H,7-13H2,1H3,(H,21,23)
• InChIKey: MXJBROVVJLPDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-methyl-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.966087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4908844
• LogD (pH = 7.4): 1.4908854
• Log P: 1.4908855
• 摩尔折射率: 98.2296 cm^3
• 极化性: 38.371002 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.14
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 3