2-ethoxy-6-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}phenol

• ChemBase编号: 669903
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: c1(c(c(OCC)ccc1)O)CN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1cccc(c1O)OCC)Cc1ccc(s1)C
• InChI: InChI=1S/C18H25NO3S/c1-3-22-17-7-4-6-15(18(17)21)12-19(10-5-11-20)13-16-9-8-14(2)23-16/h4,6-9,20-21H,3,5,10-13H2,1-2H3
• InChIKey: WHFGKMYVHQPXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}phenol
• 别名: 2-ethoxy-6-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.589872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27556893
• LogD (pH = 7.4): 1.8653326
• Log P: 2.863433
• 摩尔折射率: 95.5099 cm^3
• 极化性: 36.647713 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.46
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 9