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

• ChemBase编号: 490805
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(c2n(ccc2)CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-19-5-4-10-23(19)11-12-24(14)13-18-15(2)27-20(22-18)16-6-8-17(9-7-16)21(25)26-3/h4-10,14H,11-13H2,1-3H3
• InChIKey: ZKIUZBHGEMGNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-methyl-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[5-methyl-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-{5-methyl-4-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)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): 2.3761258
• LogD (pH = 7.4): 3.3140852
• Log P: 3.3588989
• 摩尔折射率: 113.6599 cm^3
• 极化性: 39.988426 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: 3.4
• LOG S: -4.27
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4