[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 480050
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(ncc(s1)CN(Cc1onc(c1)CC)C)N1CCCC1
• Canonical SMILES: CCc1noc(c1)CN(Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C15H22N4OS/c1-3-12-8-13(20-17-12)10-18(2)11-14-9-16-15(21-14)19-6-4-5-7-19/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: VLYWXDAUMFOGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3491558
• LogD (pH = 7.4): 2.6300066
• Log P: 2.744892
• 摩尔折射率: 86.1866 cm^3
• 极化性: 32.119884 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.47
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6