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

• ChemBase编号: 818439
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(ncc(s1)CN(Cc1noc(c1)C1CC1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H22N4OS/c1-19(10-13-8-15(21-18-13)12-4-5-12)11-14-9-17-16(22-14)20-6-2-3-7-20/h8-9,12H,2-7,10-11H2,1H3
• InChIKey: PMTRDOSDAOZZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-(5-cyclopropylisoxazol-3-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): 1.9429867
• LogD (pH = 7.4): 2.672857
• Log P: 2.697787
• 摩尔折射率: 88.9116 cm^3
• 极化性: 33.23702 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: 1.29
• LOG S: -1.62
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6