methyl[(5-methylfuran-2-yl)methyl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 387337
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(ncc(s1)CN(Cc1oc(cc1)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C15H21N3O2S/c1-12-3-4-13(20-12)10-17(2)11-14-9-16-15(21-14)18-5-7-19-8-6-18/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: SHDYSHJUSSNFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methylfuran-2-yl)methyl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-[(2-morpholin-4-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): 0.38584816
• LogD (pH = 7.4): 1.9715598
• Log P: 2.2639494
• 摩尔折射率: 84.7228 cm^3
• 极化性: 31.864275 Å^3
• 极化表面积: 41.74 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: 2.17
• LOG S: -2.29
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5