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

• ChemBase编号: 386412
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(ncc(s1)CN(Cc1c(onc1C)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C15H22N4O2S/c1-11-14(12(2)21-17-11)10-18(3)9-13-8-16-15(22-13)19-4-6-20-7-5-19/h8H,4-7,9-10H2,1-3H3
• InChIKey: CLGXYKFQLLBEFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08740916
• LogD (pH = 7.4): 1.5208577
• Log P: 1.6996182
• 摩尔折射率: 88.3654 cm^3
• 极化性: 32.76723 Å^3
• 极化表面积: 54.63 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: 0.17
• LOG S: -0.69
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5