2-methyl-4-(4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenyl)butan-2-ol

• ChemBase编号: 825886
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: N(Cc1ccc(CCC(O)(C)C)cc1)(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1ccc(cc1)CCC(O)(C)C)CC1CCCCO1
• InChI: InChI=1S/C19H31NO2/c1-19(2,21)12-11-16-7-9-17(10-8-16)14-20(3)15-18-6-4-5-13-22-18/h7-10,18,21H,4-6,11-15H2,1-3H3
• InChIKey: ZNKIKZJUIZNXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl(oxan-2-ylmethyl)amino]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4166831
• LogD (pH = 7.4): 2.1225364
• Log P: 3.4408321
• 摩尔折射率: 92.6853 cm^3
• 极化性: 36.312893 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: 2.96
• LOG S: -2.95
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7