[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 734726
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(ncc(s1)CN(Cc1c(onc1C)C)C)N1CCCC1
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C15H22N4OS/c1-11-14(12(2)20-17-11)10-18(3)9-13-8-16-15(21-13)19-6-4-5-7-19/h8H,4-7,9-10H2,1-3H3
• InChIKey: USKXJUWIDMASPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-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): 0.70624226
• LogD (pH = 7.4): 2.1432328
• Log P: 2.3239162
• 摩尔折射率: 86.8319 cm^3
• 极化性: 32.044117 Å^3
• 极化表面积: 45.4 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: 1.15
• LOG S: -1.41
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5