{2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

• ChemBase编号: 187099
• 分子式: C25H35NO2
• 平均质量: 381.5509
• 单一同位素质量: 381.26677937
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccc(cc1)OC)c1ccc(cc1)C
• InChI: InChI=1S/C25H35NO2/c1-5-24(3)19-25(15-17-28-24,22-10-6-20(2)7-11-22)14-16-26-18-21-8-12-23(27-4)13-9-21/h6-13,26H,5,14-19H2,1-4H3/t24?,25-/m1/s1
• InChIKey: SJVLUKPXGVQVFR-WUBHUQEYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine
• IUPAC传统名: {2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

登记号

• PubChem SID: 164243009
• PubChem CID: 16396734

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1153398
• LogD (pH = 7.4): 2.8860042
• Log P: 5.329272
• 摩尔折射率: 116.933 cm^3
• 极化性: 45.916645 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds