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

• ChemBase编号: 704513
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(ncc(s1)CN(Cc1cnccc1)CC)N1CCOCC1
• Canonical SMILES: CCN(Cc1cnc(s1)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C16H22N4OS/c1-2-19(12-14-4-3-5-17-10-14)13-15-11-18-16(22-15)20-6-8-21-9-7-20/h3-5,10-11H,2,6-9,12-13H2,1H3
• InChIKey: CKXNXLLMWNKNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 89.7739 cm^3
• 极化性: 34.152916 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.085666075
• LogD (pH = 7.4): 1.7495985
• Log P: 2.143277

Provided by Chembridge

• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: 0.42