3-methoxy-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine

• ChemBase编号: 697454
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(Cc2cc(c(cc2)OCC=C(C)C)OC)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1ccc(c(c1)OC)OCC=C(C)C
• InChI: InChI=1S/C18H27NO3/c1-14(2)8-10-22-17-6-5-15(11-18(17)21-4)12-19-9-7-16(13-19)20-3/h5-6,8,11,16H,7,9-10,12-13H2,1-4H3
• InChIKey: AFGCZVOEZVKZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine
• IUPAC传统名: 3-methoxy-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine
• 别名: 3-methoxy-1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31123933
• LogD (pH = 7.4): 2.082711
• Log P: 2.8617725
• 摩尔折射率: 90.2554 cm^3
• 极化性: 35.0271 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.92
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7