1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine

• ChemBase编号: 731782
• 分子式: C18H19ClFNO3
• 平均质量: 351.7997632
• 单一同位素质量: 351.10374937
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C18H19ClFNO3/c1-22-13-4-3-5-14(8-13)24-15-10-21(11-15)9-12-6-16(19)18(23-2)17(20)7-12/h3-8,15H,9-11H2,1-2H3
• InChIKey: VXPIHBVRRLBBJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine
• IUPAC传统名: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(3-methoxyphenoxy)azetidine
• 别名: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-3-(3-methoxyphenoxy)azetidine

理论计算性质

Provided by Chembridge

• Log P: 2.92
• LOG S: -3.25
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 90.8017 cm^3
• 极化性: 35.378532 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.698793
• LogD (pH = 7.4): 3.8755476
• Log P: 3.8783383