5-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2-methoxyphenol

• ChemBase编号: 404894
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: s1c(ccc1C)CN(Cc1cc(c(cc1)OC)O)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C17H23NO3S/c1-13-4-6-15(22-13)12-18(8-3-9-19)11-14-5-7-17(21-2)16(20)10-14/h4-7,10,19-20H,3,8-9,11-12H2,1-2H3
• InChIKey: YSCQSLMULBIHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2-methoxyphenol
• 别名: 5-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.866768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4413886
• LogD (pH = 7.4): 2.2132208
• Log P: 2.9781754
• 摩尔折射率: 90.7613 cm^3
• 极化性: 34.80777 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 2.83
• LOG S: -2.95
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8