N-[2-(5-methyl-4-{[methyl({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide

• ChemBase编号: 709449
• 分子式: C27H25N5O2S
• 平均质量: 483.5847
• 单一同位素质量: 483.17289607
• SMILES: c1(nc(c(o1)C)CN(Cc1n(ccc1)c1cnccc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1cccn1c1cccnc1)Cc1nc(oc1C)c1ccccc1NC(=O)c1ccsc1
• InChI: InChI=1S/C27H25N5O2S/c1-19-25(17-31(2)16-22-8-6-13-32(22)21-7-5-12-28-15-21)30-27(34-19)23-9-3-4-10-24(23)29-26(33)20-11-14-35-18-20/h3-15,18H,16-17H2,1-2H3,(H,29,33)
• InChIKey: FSPLZTKQSHZITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[methyl({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide
• IUPAC传统名: N-[2-(5-methyl-4-{[methyl({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]thiophene-3-carboxamide
• 别名: N-(2-{5-methyl-4-[(methyl{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.923115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6613576
• LogD (pH = 7.4): 4.2558055
• Log P: 4.4229846
• 摩尔折射率: 159.7641 cm^3
• 极化性: 53.351795 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.06
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8