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

• ChemBase编号: 466954
• 分子式: C17H23NO2S
• 平均质量: 305.43502
• 单一同位素质量: 305.14494998
• SMILES: c1(CN(Cc2cscc2)C(CO)CC)c(c(ccc1)C)O
• Canonical SMILES: CCC(N(Cc1cccc(c1O)C)Cc1cscc1)CO
• InChI: InChI=1S/C17H23NO2S/c1-3-16(11-19)18(9-14-7-8-21-12-14)10-15-6-4-5-13(2)17(15)20/h4-8,12,16,19-20H,3,9-11H2,1-2H3
• InChIKey: DBNQVMSTHCGULK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.572505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6225996
• LogD (pH = 7.4): 2.1376114
• Log P: 3.134631
• 摩尔折射率: 88.5763 cm^3
• 极化性: 34.128643 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 3.39
• LOG S: -2.74
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7