4-fluoro-2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol

• ChemBase编号: 862095
• 分子式: C16H18FNOS
• 平均质量: 291.3836232
• 单一同位素质量: 291.10931342
• SMILES: c1(CN(Cc2sc(cc2)C)CC=C)c(ccc(c1)F)O
• Canonical SMILES: C=CCN(Cc1cc(F)ccc1O)Cc1ccc(s1)C
• InChI: InChI=1S/C16H18FNOS/c1-3-8-18(11-15-6-4-12(2)20-15)10-13-9-14(17)5-7-16(13)19/h3-7,9,19H,1,8,10-11H2,2H3
• InChIKey: XVNHMUXWSYHQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• IUPAC传统名: 4-fluoro-2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• 别名: 2-({allyl[(5-methyl-2-thienyl)methyl]amino}methyl)-4-fluorophenol

理论计算性质

JChem

• Acid pKa: 7.8630247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0287683
• LogD (pH = 7.4): 3.7180572
• Log P: 4.0457454
• 摩尔折射率: 82.5195 cm^3
• 极化性: 31.07756 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.39
• LOG S: -3.48
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6