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

• ChemBase编号: 776328
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: N(Cc1ccc(CCC(O)(C)C)cc1)(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO2/c1-18(2,20)11-8-15-4-6-16(7-5-15)14-19(3)17-9-12-21-13-10-17/h4-7,17,20H,8-14H2,1-3H3
• InChIKey: NVACEOUAYLHDIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8802132
• LogD (pH = 7.4): 0.2803255
• Log P: 2.5388606
• 摩尔折射率: 88.3051 cm^3
• 极化性: 34.467888 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.45
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6