[(dimethyl-1,2-oxazol-4-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 394143
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(onc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C14H21N3OS/c1-8-13(10(3)18-16-8)7-17(6)9(2)14-11(4)19-12(5)15-14/h9H,7H2,1-6H3
• InChIKey: BNDNOODJPWBRDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2750803
• LogD (pH = 7.4): 2.3477724
• Log P: 2.412547
• 摩尔折射率: 79.0736 cm^3
• 极化性: 29.624306 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.21
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4