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

• ChemBase编号: 541744
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(ncc(s1)CN(Cc1cc(no1)c1ccccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-22(14-17-12-20-19(25-17)23-9-5-6-10-23)13-16-11-18(21-24-16)15-7-3-2-4-8-15/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3
• InChIKey: CIQIQIKHWKJUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-{[2-(1-pyrrolidinyl)-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): 2.2367716
• LogD (pH = 7.4): 3.730662
• Log P: 3.9460614
• 摩尔折射率: 101.7324 cm^3
• 极化性: 39.446983 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: 1.84
• LOG S: -2.35
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6