(2H-1,3-benzodioxol-4-ylmethyl)[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 541044
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: c1(c2OCOc2ccc1)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cccc2c1OCO2)CC1CCCO1
• InChI: InChI=1S/C20H22FNO3/c21-17-8-6-15(7-9-17)11-22(13-18-4-2-10-23-18)12-16-3-1-5-19-20(16)25-14-24-19/h1,3,5-9,18H,2,4,10-14H2
• InChIKey: IWRRRGDPFHCXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9653214
• LogD (pH = 7.4): 3.5412
• Log P: 3.82364
• 摩尔折射率: 93.4513 cm^3
• 极化性: 36.417976 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.18
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6