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

• ChemBase编号: 420642
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2nccnc2cc1)C)c1cscc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccsc1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H18N4OS/c1-13-18(22-19(24-13)15-5-8-25-12-15)11-23(2)10-14-3-4-16-17(9-14)21-7-6-20-16/h3-9,12H,10-11H2,1-2H3
• InChIKey: AWVYEMPPZMIOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(3-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): 1.2453513
• LogD (pH = 7.4): 2.7616966
• Log P: 2.9930851
• 摩尔折射率: 108.15 cm^3
• 极化性: 39.390057 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: 2.79
• LOG S: -3.33
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5