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

• ChemBase编号: 185536
• 分子式: C24H34N2O
• 平均质量: 366.53956
• 单一同位素质量: 366.26711372
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CNCCC1(CCOC(C1)(C)C)c1ccccc1)C
• InChI: InChI=1S/C24H34N2O/c1-23(2)19-24(15-17-27-23,21-8-6-5-7-9-21)14-16-25-18-20-10-12-22(13-11-20)26(3)4/h5-13,25H,14-19H2,1-4H3
• InChIKey: WMBFSYYWMFHWBX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241446
• PubChem CID: 3129828

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2946223
• LogD (pH = 7.4): 1.969609
• Log P: 4.559043
• 摩尔折射率: 115.3332 cm^3
• 极化性: 44.631325 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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