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

• ChemBase编号: 199073
• 分子式: C21H35NO3
• 平均质量: 349.5075
• 单一同位素质量: 349.26169399
• SMILES: C1(CC(OCC1)(C)C)(C(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C21H35NO3/c1-16(2)21(10-12-25-20(3,4)15-21)9-11-22-14-17-7-8-18(23-5)19(13-17)24-6/h7-8,13,16,22H,9-12,14-15H2,1-6H3
• InChIKey: JYRQQKIOHWOXDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254983
• PubChem CID: 4564222

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5320553
• LogD (pH = 7.4): 1.4337767
• Log P: 3.7334404
• 摩尔折射率: 102.8856 cm^3
• 极化性: 40.79786 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 8
• 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