2-(2,2-dimethyl-4-phenyloxan-4-yl)-3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol

• ChemBase编号: 185324
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: C1(CC(OCC1)(C)C)(C(CNCc1ccc(cc1)OC)CO)c1ccccc1
• Canonical SMILES: OCC(C1(CCOC(C1)(C)C)c1ccccc1)CNCc1ccc(cc1)OC
• InChI: InChI=1S/C24H33NO3/c1-23(2)18-24(13-14-28-23,20-7-5-4-6-8-20)21(17-26)16-25-15-19-9-11-22(27-3)12-10-19/h4-12,21,25-26H,13-18H2,1-3H3
• InChIKey: CCDWOMZQBDQMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyl-4-phenyloxan-4-yl)-3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol
• IUPAC传统名: 2-(2,2-dimethyl-4-phenyloxan-4-yl)-3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol

登记号

• PubChem SID: 164241234
• PubChem CID: 4681703

理论计算性质

• Acid pKa: 15.402858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07517754
• LogD (pH = 7.4): 1.0802982
• Log P: 3.2631788
• 摩尔折射率: 113.6693 cm^3
• 极化性: 44.74131 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 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