2-(2,4-dimethoxyphenyl)-5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazole

• ChemBase编号: 499133
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc(c(o1)C)CN1C(c2n(ccc2)CC1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C21H25N3O3/c1-14-19-6-5-9-23(19)10-11-24(14)13-18-15(2)27-21(22-18)17-8-7-16(25-3)12-20(17)26-4/h5-9,12,14H,10-11,13H2,1-4H3
• InChIKey: YYDKEZIERRFWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-5-methyl-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazole
• 别名: 2-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1045234
• LogD (pH = 7.4): 3.0002012
• Log P: 3.0400794
• 摩尔折射率: 114.561 cm^3
• 极化性: 40.604763 Å^3
• 极化表面积: 52.66 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: 2.92
• LOG S: -3.45
• 极化表面积: 52.66 Å^2
• 可自由旋转的化学键: 3