[(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase编号: 203152
• 分子式: C22H37NO3
• 平均质量: 363.53408
• 单一同位素质量: 363.27734405
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(c(c1)OC)OC)C(C)C
• InChI: InChI=1S/C22H37NO3/c1-7-21(4)16-22(17(2)3,11-13-26-21)10-12-23-15-18-8-9-19(24-5)20(14-18)25-6/h8-9,14,17,23H,7,10-13,15-16H2,1-6H3
• InChIKey: KTTAQLFNXHNCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl][2-(2-ethyl-4-isopropyl-2-methyloxan-4-yl)ethyl]amine

登记号

• PubChem SID: 164259062
• PubChem CID: 3810053

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0545777
• LogD (pH = 7.4): 1.9562992
• Log P: 4.255963
• 摩尔折射率: 107.4096 cm^3
• 极化性: 42.64197 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds