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

• ChemBase编号: 865931
• 分子式: C12H17N3OS
• 平均质量: 251.34788
• 单一同位素质量: 251.10923318
• SMILES: n1c(coc1C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1coc(n1)C)CCc1scnc1C
• InChI: InChI=1S/C12H17N3OS/c1-9-12(17-8-13-9)4-5-15(3)6-11-7-16-10(2)14-11/h7-8H,4-6H2,1-3H3
• InChIKey: VPGHZUHYCQHSMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.802812
• LogD (pH = 7.4): 0.7423241
• Log P: 0.9968073
• 摩尔折射率: 68.2906 cm^3
• 极化性: 26.028591 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: 0.72
• LOG S: -0.64
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5