methyl 4-[4-({1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 628717
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12n(c(cc1)C)CCN(C2C)Cc1nc(oc1C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCn2c(C1C)ccc2C
• InChI: InChI=1S/C22H25N3O3/c1-14-5-10-20-15(2)24(11-12-25(14)20)13-19-16(3)28-21(23-19)17-6-8-18(9-7-17)22(26)27-4/h5-10,15H,11-13H2,1-4H3
• InChIKey: VSHROEXFQIQJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-({1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[4-({1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-{4-[(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.515596
• LogD (pH = 7.4): 3.5066292
• Log P: 3.5584602
• 摩尔折射率: 118.8096 cm^3
• 极化性: 41.751923 Å^3
• 极化表面积: 60.5 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: 3.9
• LOG S: -4.86
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4