1-benzyl-4-[(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-oxazol-2-yl)methyl]piperazine

• ChemBase编号: 781621
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)nc(oc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-19-22-8-5-9-28(22)14-15-29(19)24(30)21-18-31-23(25-21)17-27-12-10-26(11-13-27)16-20-6-3-2-4-7-20/h2-9,18-19H,10-17H2,1H3
• InChIKey: GVOUSXXJSZLKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[(4-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-oxazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-benzyl-4-[(4-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-oxazol-2-yl)methyl]piperazine
• 别名: 2-({2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl}carbonyl)-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): 0.2539765
• LogD (pH = 7.4): 1.9413228
• Log P: 2.3782203
• 摩尔折射率: 120.395 cm^3
• 极化性: 46.046062 Å^3
• 极化表面积: 57.75 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.34
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5