N,N-dimethyl-4-[({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}amino)methyl]aniline

• ChemBase编号: 203660
• 分子式: C24H42N2O
• 平均质量: 374.60308
• 单一同位素质量: 374.32971397
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(N(C)C)cc1)C(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccc(cc2)N(C)C)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C24H42N2O/c1-19(2)11-12-24(14-16-27-23(17-24)20(3)4)13-15-25-18-21-7-9-22(10-8-21)26(5)6/h7-10,19-20,23,25H,11-18H2,1-6H3
• InChIKey: NWJCQRQGIZSGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}amino)methyl]aniline
• IUPAC传统名: 4-[({2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

登记号

• PubChem SID: 164259570
• PubChem CID: 3749065

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3891084
• LogD (pH = 7.4): 3.077272
• Log P: 5.6528826
• 摩尔折射率: 117.9472 cm^3
• 极化性: 46.15784 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