2-ethoxy-6-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 614036
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: c1(CN(Cc2cscc2)C(CO)CC)c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)CN(C(CO)CC)Cc1cscc1
• InChI: InChI=1S/C18H25NO3S/c1-3-16(12-20)19(10-14-8-9-23-13-14)11-15-6-5-7-17(18(15)21)22-4-2/h5-9,13,16,20-21H,3-4,10-12H2,1-2H3
• InChIKey: SMQJBJQDUIRDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenol
• 别名: 2-ethoxy-6-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.557674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41625994
• LogD (pH = 7.4): 2.0377061
• Log P: 3.006104
• 摩尔折射率: 94.7469 cm^3
• 极化性: 36.724976 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: 3.32
• LOG S: -3.47
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 9