(2-methoxy-5-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenyl)methanol

• ChemBase编号: 672555
• 分子式: C19H27NO2S
• 平均质量: 333.48818
• 单一同位素质量: 333.17625011
• SMILES: c1(c(ccs1)C)CN(Cc1cc(c(cc1)OC)CO)CC(C)C
• Canonical SMILES: OCc1cc(ccc1OC)CN(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C19H27NO2S/c1-14(2)10-20(12-19-15(3)7-8-23-19)11-16-5-6-18(22-4)17(9-16)13-21/h5-9,14,21H,10-13H2,1-4H3
• InChIKey: GIXDYHJDQUCNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxy-5-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenyl)methanol
• IUPAC传统名: (2-methoxy-5-{[(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}phenyl)methanol
• 别名: [5-({isobutyl[(3-methyl-2-thienyl)methyl]amino}methyl)-2-methoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.675486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0022215
• LogD (pH = 7.4): 2.295351
• Log P: 4.384701
• 摩尔折射率: 98.1677 cm^3
• 极化性: 37.87492 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.19
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8