(3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

• ChemBase编号: 779507
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1c(C)cc(c(c1C)CO)C)CC1CCOCC1
• InChI: InChI=1S/C19H31NO2/c1-5-20(11-17-6-8-22-9-7-17)12-18-14(2)10-15(3)19(13-21)16(18)4/h10,17,21H,5-9,11-13H2,1-4H3
• InChIKey: LBRYRZXYYQQSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• IUPAC传统名: (3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol
• 别名: (3-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-2,4,6-trimethylphenyl)methanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.066463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0111636855
• LogD (pH = 7.4): 0.70684385
• Log P: 3.4661517
• 摩尔折射率: 94.5823 cm^3
• 极化性: 36.15035 Å^3
• 极化表面积: 32.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.04
• 极化表面积: 32.7 Å^2