2-(4-fluorophenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]azetidine

• ChemBase编号: 738178
• 分子式: C19H22FNO3
• 平均质量: 331.3812832
• 单一同位素质量: 331.15837179
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CCC2c2ccc(cc2)F)cc(c1OC)OC
• InChI: InChI=1S/C19H22FNO3/c1-22-17-10-13(11-18(23-2)19(17)24-3)12-21-9-8-16(21)14-4-6-15(20)7-5-14/h4-7,10-11,16H,8-9,12H2,1-3H3
• InChIKey: BXCOCXDWDXYSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]azetidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]azetidine
• 别名: 2-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzyl)azetidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9573652
• LogD (pH = 7.4): 3.1636522
• Log P: 3.2570057
• 摩尔折射率: 91.3859 cm^3
• 极化性: 35.291252 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: 2.42
• LOG S: -2.67
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6