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

• ChemBase编号: 667904
• 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(Cc1onc(c1)CC)C)C
• Canonical SMILES: CCc1noc(c1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C14H21N3OS/c1-6-12-7-13(18-16-12)8-17(5)9(2)14-10(3)19-11(4)15-14/h7,9H,6,8H2,1-5H3
• InChIKey: HHFKFDUODVRBMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9029856
• LogD (pH = 7.4): 2.794134
• Log P: 2.8335228
• 摩尔折射率: 78.4283 cm^3
• 极化性: 29.700487 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: 2.35
• LOG S: -2.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4