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

• ChemBase编号: 849982
• 分子式: C17H20F3N3OS
• 平均质量: 371.4204096
• 单一同位素质量: 371.12791794
• SMILES: c1(ncc(s1)CN(Cc1cc(C(F)(F)F)ccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3OS/c1-22(11-13-3-2-4-14(9-13)17(18,19)20)12-15-10-21-16(25-15)23-5-7-24-8-6-23/h2-4,9-10H,5-8,11-12H2,1H3
• InChIKey: VSHWDDFTUDNBIE-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}){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(2-morpholin-4-yl-1,3-thiazol-5-yl)-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7545402
• LogD (pH = 7.4): 3.4429226
• Log P: 3.8819897
• 摩尔折射率: 93.1559 cm^3
• 极化性: 34.31042 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.57
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6