benzyl({2-[(4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl})amine

• ChemBase编号: 186757
• 分子式: C24H33NO2
• 平均质量: 367.52432
• 单一同位素质量: 367.2511293
• SMILES: [C@@]1(c2ccc(cc2)OC)(CC(OCC1)(CC)C)CCNCc1ccccc1
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H33NO2/c1-4-23(2)19-24(15-17-27-23,21-10-12-22(26-3)13-11-21)14-16-25-18-20-8-6-5-7-9-20/h5-13,25H,4,14-19H2,1-3H3/t23?,24-/m1/s1
• InChIKey: AORUYRRSSDYQJW-XMMISQBUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242667
• PubChem CID: 16396656

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5966624
• LogD (pH = 7.4): 2.2962675
• Log P: 4.8158503
• 摩尔折射率: 111.8918 cm^3
• 极化性: 44.15044 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds