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

• ChemBase编号: 660788
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C26H26N2O3/c1-18-23(27-24(31-18)20-7-9-21(10-8-20)25(29)30-2)17-28-15-13-26(14-16-28)12-11-19-5-3-4-6-22(19)26/h3-12H,13-17H2,1-2H3
• InChIKey: JDQHAHCWOXGRHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7385957
• LogD (pH = 7.4): 3.506178
• Log P: 4.5075245
• 摩尔折射率: 132.6808 cm^3
• 极化性: 47.002426 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.57
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4