{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(4-phenyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 736503
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCc1c(ncs1)c1ccccc1
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H19N5OS/c1-13-8-9-15(24(13)2)19-23-22-17(25-19)11-20-10-16-18(21-12-26-16)14-6-4-3-5-7-14/h3-9,12,20H,10-11H2,1-2H3
• InChIKey: MSRXLRHKAHZINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(4-phenyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}[(4-phenyl-1,3-thiazol-5-yl)methyl]amine
• 别名: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4864846
• LogD (pH = 7.4): 2.5238664
• Log P: 2.5828748
• 摩尔折射率: 113.7122 cm^3
• 极化性: 40.471478 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.78
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6