2-(2,5-dimethoxyphenyl)-5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole

• ChemBase编号: 656216
• 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)CCCC2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCN2C(C1)CCCC2)C)OC
• InChI: InChI=1S/C21H29N3O3/c1-15-19(14-23-10-11-24-9-5-4-6-16(24)13-23)22-21(27-15)18-12-17(25-2)7-8-20(18)26-3/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3
• InChIKey: ZMSRHDWVPPREIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole
• 别名: 2-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}octahydro-2H-pyrido[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): -0.48731726
• LogD (pH = 7.4): 1.222203
• Log P: 2.6042476
• 摩尔折射率: 115.8279 cm^3
• 极化性: 41.554234 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: 2.65
• LOG S: -3.16
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5