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

• ChemBase编号: 833559
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC2N(CC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1CCN2C(C1)CCCC2
• InChI: InChI=1S/C21H29N3O3/c1-15-18(14-23-10-11-24-9-5-4-6-17(24)13-23)22-21(27-15)16-7-8-19(25-2)20(12-16)26-3/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3
• InChIKey: NEBLQTSUUMEZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-5-methyl-4-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole
• 别名: 2-{[2-(3,4-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): -0.49297294
• LogD (pH = 7.4): 1.2182578
• Log P: 2.6042476
• 摩尔折射率: 115.8279 cm^3
• 极化性: 41.549427 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: 2.95
• LOG S: -3.42
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5