{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 651953
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(n(ccn1)CCOC)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1nccn1CCOC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H23N3OS/c1-4-8-18(12-15-6-5-14(2)21-15)13-16-17-7-9-19(16)10-11-20-3/h4-7,9H,1,8,10-13H2,2-3H3
• InChIKey: GDOKYQANRAVKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}[(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.38
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.8985937
• LogD (pH = 7.4): 2.9903011
• Log P: 3.0605047
• 摩尔折射率: 88.5442 cm^3
• 极化性: 33.77173 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3