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

• ChemBase编号: 697907
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: n1c(scc1CN(Cc1nc(oc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C13H19N3OS/c1-9(2)13-15-12(8-18-13)6-16(4)5-11-7-17-10(3)14-11/h7-9H,5-6H2,1-4H3
• InChIKey: PIQKYDBISZUKDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7333567
• LogD (pH = 7.4): 1.8899835
• Log P: 1.8923953
• 摩尔折射率: 72.1695 cm^3
• 极化性: 27.942518 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.46
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5