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

• ChemBase编号: 502397
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1c(noc1CN(Cc1n(c2nccs2)ccc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cccn1c1nccs1)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C19H19N5OS/c1-14-5-3-6-15(11-14)18-21-17(25-22-18)13-23(2)12-16-7-4-9-24(16)19-20-8-10-26-19/h3-11H,12-13H2,1-2H3
• InChIKey: SVGJBCWAKLEJJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3393912
• LogD (pH = 7.4): 4.4583817
• Log P: 4.531676
• 摩尔折射率: 123.9203 cm^3
• 极化性: 39.20623 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 3.24
• LOG S: -3.63
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6