[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 372757
• 分子式: C16H22N2S2
• 平均质量: 306.48928
• 单一同位素质量: 306.12244071
• SMILES: n1c(csc1CN(Cc1sc(cc1)C)CC=C)C(C)C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C16H22N2S2/c1-5-8-18(9-14-7-6-13(4)20-14)10-16-17-15(11-19-16)12(2)3/h5-7,11-12H,1,8-10H2,2-4H3
• InChIKey: KEPQMXYVCBNVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl][(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.708175
• LogD (pH = 7.4): 4.936687
• Log P: 5.0359592
• 摩尔折射率: 88.6505 cm^3
• 极化性: 34.037106 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.21
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7