methyl[(5-methylthiophen-2-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 642639
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1c(cc(o1)CN(Cc1sc(cc1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1ccc(s1)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C16H17N3OS/c1-12-6-7-14(21-12)11-19(2)10-13-9-16(18-20-13)15-5-3-4-8-17-15/h3-9H,10-11H2,1-2H3
• InChIKey: CPSMQIASEWJODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylthiophen-2-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methylthiophen-2-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-2-thienyl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2427381
• LogD (pH = 7.4): 3.0036626
• Log P: 3.683658
• 摩尔折射率: 84.7143 cm^3
• 极化性: 33.42976 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: 2.1
• LOG S: -2.17
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5