3-(4-fluorophenoxy)-1-(2,3,4-trimethoxybenzoyl)azetidine

• ChemBase编号: 676764
• 分子式: C19H20FNO5
• 平均质量: 361.3642032
• 单一同位素质量: 361.13255097
• SMILES: c1(C(=O)N2CC(C2)Oc2ccc(F)cc2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO5/c1-23-16-9-8-15(17(24-2)18(16)25-3)19(22)21-10-14(11-21)26-13-6-4-12(20)5-7-13/h4-9,14H,10-11H2,1-3H3
• InChIKey: HTLCIPZDUHWOBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.473218
• LogD (pH = 7.4): 2.4732182
• Log P: 2.4732182
• 摩尔折射率: 92.7892 cm^3
• 极化性: 35.52594 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.32
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6