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

• ChemBase编号: 495892
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1c(occ1CN(Cc1nc(sc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N3OS/c1-12-17-15(11-21-12)9-19(2)8-14-10-20-16(18-14)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: JRAGXBXICPENNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl][(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl][(2-phenyl-1,3-oxazol-4-yl)methyl]amine
• 别名: N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-N-[(2-phenyl-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): 2.2126203
• LogD (pH = 7.4): 2.5441852
• Log P: 2.5505786
• 摩尔折射率: 93.629 cm^3
• 极化性: 32.755283 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: 2.87
• LOG S: -2.83
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5