methyl[(2-phenyl-1,3-thiazol-4-yl)methyl][1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 780593
• 分子式: C18H19N3S
• 平均质量: 309.42856
• 单一同位素质量: 309.12996862
• SMILES: n1c(scc1CN(C(c1ccncc1)C)C)c1ccccc1
• Canonical SMILES: CC(N(Cc1csc(n1)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C18H19N3S/c1-14(15-8-10-19-11-9-15)21(2)12-17-13-22-18(20-17)16-6-4-3-5-7-16/h3-11,13-14H,12H2,1-2H3
• InChIKey: XWYLOGQOEQYVQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1164694
• LogD (pH = 7.4): 3.4644275
• Log P: 3.6030533
• 摩尔折射率: 101.263 cm^3
• 极化性: 35.989014 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.33
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5