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

• ChemBase编号: 476213
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: n1c(cc(o1)CN(Cc1cscc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C15H15N3OS/c1-18(9-12-4-7-20-11-12)10-14-8-15(17-19-14)13-2-5-16-6-3-13/h2-8,11H,9-10H2,1H3
• InChIKey: BQUOOWIOBQVJMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39985895
• LogD (pH = 7.4): 2.0887616
• Log P: 2.5195074
• 摩尔折射率: 80.2459 cm^3
• 极化性: 31.656424 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: 1.6
• LOG S: -1.64
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5