N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide

• ChemBase编号: 826765
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1c(oc(c1CC(=O)NC1CC2(OCC1)CCOCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1nc(oc1C)c1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H26N2O4/c1-15-18(23-20(27-15)16-5-3-2-4-6-16)13-19(24)22-17-7-10-26-21(14-17)8-11-25-12-9-21/h2-6,17H,7-14H2,1H3,(H,22,24)
• InChIKey: NIIRWMUQZNRLCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4259354
• LogD (pH = 7.4): 1.4259417
• Log P: 1.4259417
• 摩尔折射率: 111.5138 cm^3
• 极化性: 39.745255 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 1.65
• LOG S: -4.08
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4