methyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine

• ChemBase编号: 756248
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(Cc1cc2nccnc2cc1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(s1)C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H20N4OS/c1-13-4-7-19(26-13)20-23-18(14(2)25-20)12-24(3)11-15-5-6-16-17(10-15)22-9-8-21-16/h4-10H,11-12H2,1-3H3
• InChIKey: FCUWOTFNWPSOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]-N-(6-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9071954
• LogD (pH = 7.4): 3.4124007
• Log P: 3.635652
• 摩尔折射率: 112.9904 cm^3
• 极化性: 41.15852 Å^3
• 极化表面积: 55.05 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: 3.5
• LOG S: -3.98
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5