1-(3-fluoro-4-methylbenzoyl)-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 641333
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H18FNO3/c1-12-7-8-13(9-15(12)19)18(21)20-10-14(11-20)23-17-6-4-3-5-16(17)22-2/h3-9,14H,10-11H2,1-2H3
• InChIKey: XNMUHDFKKJNYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methylbenzoyl)-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-(3-fluoro-4-methylbenzoyl)-3-(2-methoxyphenoxy)azetidine
• 别名: 1-(3-fluoro-4-methylbenzoyl)-3-(2-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.301982
• LogD (pH = 7.4): 3.301982
• Log P: 3.301982
• 摩尔折射率: 84.904 cm^3
• 极化性: 32.192932 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: 2.26
• LOG S: -3.43
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4