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

• ChemBase编号: 186487
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: [C@@]1(c2ccc(cc2)OC)(CC(OCC1)(CC)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCC[C@]1(CCOC(C1)(C)CC)c1ccc(cc1)OC
• InChI: InChI=1S/C25H35NO3/c1-5-24(2)19-25(15-17-29-24,21-8-12-23(28-4)13-9-21)14-16-26-18-20-6-10-22(27-3)11-7-20/h6-13,26H,5,14-19H2,1-4H3/t24?,25-/m1/s1
• InChIKey: RZCWUQPCGKDIRD-WUBHUQEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242397
• PubChem CID: 16396594

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4440526
• LogD (pH = 7.4): 2.2122993
• Log P: 4.6581793
• 摩尔折射率: 118.355 cm^3
• 极化性: 46.64306 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 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