2,6-dimethoxy-4-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol

• ChemBase编号: 676813
• 分子式: C18H23NO3S
• 平均质量: 333.44512
• 单一同位素质量: 333.1398646
• SMILES: c1(c(cc(cc1OC)CN(Cc1sc(cc1)C)CC=C)OC)O
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C18H23NO3S/c1-5-8-19(12-15-7-6-13(2)23-15)11-14-9-16(21-3)18(20)17(10-14)22-4/h5-7,9-10,20H,1,8,11-12H2,2-4H3
• InChIKey: JJBGFGDNFPHKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• IUPAC传统名: 2,6-dimethoxy-4-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• 别名: 4-({allyl[(5-methyl-2-thienyl)methyl]amino}methyl)-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.340699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.941908
• LogD (pH = 7.4): 3.6861305
• Log P: 4.1086216
• 摩尔折射率: 95.2295 cm^3
• 极化性: 36.462994 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.72
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8