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

• ChemBase编号: 732667
• 分子式: C17H22ClNO3S
• 平均质量: 355.87948
• 单一同位素质量: 355.10089225
• SMILES: c1(c(c(c(cc1)OC)O)Cl)CN(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(c(c1Cl)O)OC)Cc1cccs1)CO
• InChI: InChI=1S/C17H22ClNO3S/c1-3-13(11-20)19(10-14-5-4-8-23-14)9-12-6-7-15(22-2)17(21)16(12)18/h4-8,13,20-21H,3,9-11H2,1-2H3
• InChIKey: OZDCXVAGTNIWPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.470994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0809383
• LogD (pH = 7.4): 3.6152554
• Log P: 3.7090795
• 摩尔折射率: 94.5872 cm^3
• 极化性: 36.80199 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: 3.45
• LOG S: -3.73
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8