4-{5-fluoro-2-[3-(3-methoxyphenoxy)azetidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 513079
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: n1c(N2CC(C2)Oc2cc(OC)ccc2)ncc(c1N1CCOCC1)F
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C18H21FN4O3/c1-24-13-3-2-4-14(9-13)26-15-11-23(12-15)18-20-10-16(19)17(21-18)22-5-7-25-8-6-22/h2-4,9-10,15H,5-8,11-12H2,1H3
• InChIKey: KFXHDXDFSDOVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-fluoro-2-[3-(3-methoxyphenoxy)azetidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{5-fluoro-2-[3-(3-methoxyphenoxy)azetidin-1-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[3-(3-methoxyphenoxy)-1-azetidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7349043
• LogD (pH = 7.4): 2.8364146
• Log P: 2.8378887
• 摩尔折射率: 95.8465 cm^3
• 极化性: 35.475967 Å^3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.3
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 5