methyl 4-(4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 770751
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C23H27N5O3/c1-15-13-24-16(2)21(25-15)28-11-9-27(10-12-28)14-20-17(3)31-22(26-20)18-5-7-19(8-6-18)23(29)30-4/h5-8,13H,9-12,14H2,1-4H3
• InChIKey: RXFLQIPITBMXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.32042
• LogD (pH = 7.4): 2.2785501
• Log P: 2.3259072
• 摩尔折射率: 128.7958 cm^3
• 极化性: 45.249054 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.69
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5