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

• ChemBase编号: 352891
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(nc(sc1C)C)C(N(Cc1cc(no1)c1ncccc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H20N4OS/c1-11(17-12(2)23-13(3)19-17)21(4)10-14-9-16(20-22-14)15-7-5-6-8-18-15/h5-9,11H,10H2,1-4H3
• InChIKey: GSXJYKGZBNNPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9977006
• LogD (pH = 7.4): 3.1272318
• Log P: 3.2028704
• 摩尔折射率: 91.4452 cm^3
• 极化性: 36.148968 Å^3
• 极化表面积: 55.05 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: 1.66
• LOG S: -2.0
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5