methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 490443
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(ncc(s1)CN(Cc1nc2c(nc1)cccc2)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H21N5OS/c1-22(12-14-10-19-16-4-2-3-5-17(16)21-14)13-15-11-20-18(25-15)23-6-8-24-9-7-23/h2-5,10-11H,6-9,12-13H2,1H3
• InChIKey: XXECYAIAXRJCJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4566804
• LogD (pH = 7.4): 2.3696144
• Log P: 2.4114459
• 摩尔折射率: 98.0524 cm^3
• 极化性: 38.930058 Å^3
• 极化表面积: 54.38 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: 0.47
• LOG S: -1.19
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5