2-methyl-4-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenyl]butan-2-ol

• ChemBase编号: 564447
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: c1(oc(cc1)C)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H27NO2/c1-15-5-10-18(22-15)14-20(4)13-17-8-6-16(7-9-17)11-12-19(2,3)21/h5-10,21H,11-14H2,1-4H3
• InChIKey: NITBAVZYYHUFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)phenyl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9464526
• LogD (pH = 7.4): 2.7204106
• Log P: 3.5619555
• 摩尔折射率: 91.9828 cm^3
• 极化性: 35.360165 Å^3
• 极化表面积: 36.61 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: 3.83
• LOG S: -3.66
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 7