1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 689217
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H31N3O3/c1-16-14-19(6-7-21(16)28-3)22-24-20(17(2)29-22)15-25-12-8-18(9-13-25)23(27)26-10-4-5-11-26/h6-7,14,18H,4-5,8-13,15H2,1-3H3
• InChIKey: ZSIDNIKGINIJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43292487
• LogD (pH = 7.4): 2.144953
• Log P: 2.6374052
• 摩尔折射率: 124.0821 cm^3
• 极化性: 44.159145 Å^3
• 极化表面积: 58.81 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: 1.78
• LOG S: -3.32
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4