1'-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 707282
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: n1c(oc(c1CN1CCC2(C=Cc3c2cccc3)CC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H24N2O2/c1-16-7-8-21(26-16)22-24-20(17(2)27-22)15-25-13-11-23(12-14-25)10-9-18-5-3-4-6-19(18)23/h3-10H,11-15H2,1-2H3
• InChIKey: QNBIEJAVDLTKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1396784
• LogD (pH = 7.4): 2.9137473
• Log P: 3.7638555
• 摩尔折射率: 118.1961 cm^3
• 极化性: 41.227734 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.93
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3