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

• ChemBase编号: 314814
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(ncc(s1)CN(Cc1nc(no1)c1ccccc1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-22(12-15-11-19-18(26-15)23-7-9-24-10-8-23)13-16-20-17(21-25-16)14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: KEXCSAHFSCDFTD-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-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl})[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-[2-(4-morpholinyl)-1,3-thiazol-5-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4546416
• LogD (pH = 7.4): 3.2944756
• Log P: 3.3285868
• 摩尔折射率: 112.5364 cm^3
• 极化性: 38.614307 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.51
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6