4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl](ethyl)amino}methyl)-N,N-dimethylaniline

• ChemBase编号: 185319
• 分子式: C26H38N2O
• 平均质量: 394.59272
• 单一同位素质量: 394.29841385
• SMILES: C1(CC(OCC1)(C)C)(CCN(Cc1ccc(N(C)C)cc1)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C26H38N2O/c1-6-28(20-22-12-14-24(15-13-22)27(4)5)18-16-26(23-10-8-7-9-11-23)17-19-29-25(2,3)21-26/h7-15H,6,16-21H2,1-5H3
• InChIKey: KLOPJCYKQLMTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl](ethyl)amino}methyl)-N,N-dimethylaniline
• IUPAC传统名: 4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl](ethyl)amino}methyl)-N,N-dimethylaniline

登记号

• PubChem SID: 164241229
• PubChem CID: 2877779

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8095964
• LogD (pH = 7.4): 2.7149985
• Log P: 5.298899
• 摩尔折射率: 125.3765 cm^3
• 极化性: 48.3244 Å^3
• 极化表面积: 15.71 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

• 分类: Derivatives & analogs of Natural Compounds