N,N-dimethyl-4-[(1E)-({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}imino)methyl]aniline

• ChemBase编号: 203568
• 分子式: C24H40N2O
• 平均质量: 372.5872
• 单一同位素质量: 372.31406391
• SMILES: C1(OCCC(C1)(CCC(C)C)CC/N=C/c1ccc(N(C)C)cc1)C(C)C
• Canonical SMILES: CC(CCC1(CC/N=C/c2ccc(cc2)N(C)C)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C24H40N2O/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/h7-10,18-20,23H,11-17H2,1-6H3/b25-18+
• InChIKey: XFEGJCRHNUKDAC-XIEYBQDHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1E)-({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}imino)methyl]aniline
• IUPAC传统名: 4-[(1E)-({2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl}imino)methyl]-N,N-dimethylaniline

登记号

• PubChem SID: 164259478
• PubChem CID: 3648834

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6282787
• LogD (pH = 7.4): 2.6558912
• Log P: 6.043374
• 摩尔折射率: 118.237 cm^3
• 极化性: 45.337624 Å^3
• 极化表面积: 24.83 Å^2
• 可自由旋转的化学键: 9
• 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