methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 325038
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(nccs1)C(N(Cc1cc(OCC(=C)C)ccc1)C)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C17H22N2OS/c1-13(2)12-20-16-7-5-6-15(10-16)11-19(4)14(3)17-18-8-9-21-17/h5-10,14H,1,11-12H2,2-4H3
• InChIKey: HKGGUYYPXNWUDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: methyl({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-methyl-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.346426
• LogD (pH = 7.4): 3.6382852
• Log P: 3.756779
• 摩尔折射率: 88.1505 cm^3
• 极化性: 34.390152 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.38
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7