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

• ChemBase编号: 389158
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: c1(CN(Cc2sc(cc2)C)CC=C)c(O)cccc1OC
• Canonical SMILES: C=CCN(Cc1c(O)cccc1OC)Cc1ccc(s1)C
• InChI: InChI=1S/C17H21NO2S/c1-4-10-18(11-14-9-8-13(2)21-14)12-15-16(19)6-5-7-17(15)20-3/h4-9,19H,1,10-12H2,2-3H3
• InChIKey: GQDJZGXIYMZFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-({[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• IUPAC传统名: 3-methoxy-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)-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.895116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9508445
• LogD (pH = 7.4): 3.6766548
• Log P: 4.0063105
• 摩尔折射率: 88.7663 cm^3
• 极化性: 33.943455 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 4.04
• LOG S: -3.28
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7