N,N-dimethyl-4-[({3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}amino)methyl]aniline

• ChemBase编号: 190835
• 分子式: C27H34N2O
• 平均质量: 402.57166
• 单一同位素质量: 402.26711372
• SMILES: c1(N(C)C)ccc(cc1)CNCCC(c1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CCNCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C27H34N2O/c1-21(2)30-26-16-12-24(13-17-26)27(23-8-6-5-7-9-23)18-19-28-20-22-10-14-25(15-11-22)29(3)4/h5-17,21,27-28H,18-20H2,1-4H3
• InChIKey: JFEBMWHNQBIYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[({3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}amino)methyl]aniline
• IUPAC传统名: 4-({[3-(4-isopropoxyphenyl)-3-phenylpropyl]amino}methyl)-N,N-dimethylaniline

登记号

• PubChem SID: 164246745
• PubChem CID: 3480712

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8701785
• LogD (pH = 7.4): 3.5384166
• Log P: 6.1338763
• 摩尔折射率: 127.9774 cm^3
• 极化性: 49.450977 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 10
• 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