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

• ChemBase编号: 187359
• 分子式: C24H33NO
• 平均质量: 351.52492
• 单一同位素质量: 351.25621468
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNCc1ccccc1
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3/t23?,24-/m1/s1
• InChIKey: ZIRNGNXKDWRMQW-XMMISQBUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243269
• PubChem CID: 16396804

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.267917
• LogD (pH = 7.4): 2.9699087
• Log P: 5.486943
• 摩尔折射率: 110.4698 cm^3
• 极化性: 43.436195 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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