[5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 456246
• 分子式: C18H25NO2S
• 平均质量: 319.4616
• 单一同位素质量: 319.16060005
• SMILES: s1c(ccc1C)CN(Cc1cc(c(OC(C)C)cc1)CO)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H25NO2S/c1-13(2)21-18-8-6-15(9-16(18)12-20)10-19(4)11-17-7-5-14(3)22-17/h5-9,13,20H,10-12H2,1-4H3
• InChIKey: XHZJCCMVOFVBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [2-isopropoxy-5-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)phenyl]methanol
• 别名: [2-isopropoxy-5-({methyl[(5-methyl-2-thienyl)methyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.671673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1343492
• LogD (pH = 7.4): 2.8772316
• Log P: 4.04622
• 摩尔折射率: 93.606 cm^3
• 极化性: 36.03509 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.6
• LOG S: -3.6
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7