4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 182217
• 分子式: C22H29NO2
• 平均质量: 339.47116
• 单一同位素质量: 339.21982917
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CNCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H29NO2/c1-21(2)17-22(13-15-25-21,19-6-4-3-5-7-19)12-14-23-16-18-8-10-20(24)11-9-18/h3-11,23-24H,12-17H2,1-2H3
• InChIKey: SUYSFVCOGZNFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)phenol

登记号

• PubChem SID: 164238127
• PubChem CID: 4358339

理论计算性质

• Acid pKa: 9.137991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9425522
• LogD (pH = 7.4): 1.8066614
• Log P: 3.2762637
• 摩尔折射率: 102.8855 cm^3
• 极化性: 40.384624 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds