[(5-chlorothiophen-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 816337
• 分子式: C15H14ClN3OS
• 平均质量: 319.80916
• 单一同位素质量: 319.05461076
• SMILES: n1c(cc(o1)CN(Cc1sc(cc1)Cl)C)c1ccncc1
• Canonical SMILES: CN(Cc1ccc(s1)Cl)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C15H14ClN3OS/c1-19(10-13-2-3-15(16)21-13)9-12-8-14(18-20-12)11-4-6-17-7-5-11/h2-8H,9-10H2,1H3
• InChIKey: JQFUMSAOEGEETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(5-chloro-2-thienyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5252274
• LogD (pH = 7.4): 3.1224358
• Log P: 3.4219875
• 摩尔折射率: 83.9947 cm^3
• 极化性: 33.58003 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: 2.25
• LOG S: -2.45
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5