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

• ChemBase编号: 358052
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: n1c(csc1C)CN(CCC(c1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1csc(n1)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C15H22N2OS/c1-11(15-6-5-12(2)18-15)7-8-17(4)9-14-10-19-13(3)16-14/h5-6,10-11H,7-9H2,1-4H3
• InChIKey: OALXCTMFFHGALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl][3-(5-methylfuran-2-yl)butyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl][3-(5-methylfuran-2-yl)butyl]amine
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6757795
• LogD (pH = 7.4): 2.3283274
• Log P: 2.7045484
• 摩尔折射率: 79.8624 cm^3
• 极化性: 30.580484 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.21
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6