2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole

• ChemBase编号: 768767
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(c(o1)C)CN1CC2N(CC1)CCC2)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H29N3O3/c1-14-19(25-3)8-7-17(20(14)26-4)21-22-18(15(2)27-21)13-23-10-11-24-9-5-6-16(24)12-23/h7-8,16H,5-6,9-13H2,1-4H3
• InChIKey: CISHDGAFPXZDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-5-methyl-1,3-oxazole
• 别名: 2-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65035504
• LogD (pH = 7.4): 0.78240126
• Log P: 2.6731005
• 摩尔折射率: 116.2681 cm^3
• 极化性: 41.476055 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.93
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5