1'-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 313682
• 分子式: C25H23ClN2O3
• 平均质量: 434.91472
• 单一同位素质量: 434.13972029
• SMILES: c1(nc(c(o1)C)CN1CCC2(C=Cc3c2cccc3)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC2(CC1)C=Cc1c2cccc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H23ClN2O3/c1-16-21(27-24(31-16)18-12-22-23(13-20(18)26)30-15-29-22)14-28-10-8-25(9-11-28)7-6-17-4-2-3-5-19(17)25/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: IXLWVBMZGGHHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0097952
• LogD (pH = 7.4): 3.7813177
• Log P: 4.7313256
• 摩尔折射率: 131.2272 cm^3
• 极化性: 46.91364 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 4.78
• LOG S: -4.77
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3