1-(2,3-dimethoxybenzoyl)-2-(4-fluorophenyl)azetidine

• ChemBase编号: 400336
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)C(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FNO3/c1-22-16-5-3-4-14(17(16)23-2)18(21)20-11-10-15(20)12-6-8-13(19)9-7-12/h3-9,15H,10-11H2,1-2H3
• InChIKey: ATFAEKJPGZFNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxybenzoyl)-2-(4-fluorophenyl)azetidine
• IUPAC传统名: 1-(2,3-dimethoxybenzoyl)-2-(4-fluorophenyl)azetidine
• 别名: 1-(2,3-dimethoxybenzoyl)-2-(4-fluorophenyl)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7712727
• LogD (pH = 7.4): 2.7712727
• Log P: 2.7712727
• 摩尔折射率: 85.2518 cm^3
• 极化性: 32.263973 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.87
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4