4-[2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoropyrimidin-4-yl]morpholine

• ChemBase编号: 630520
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(nc(ncc1F)CC1Cc2c(OC1)cccc2)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H20FN3O2/c19-15-11-20-17(21-18(15)22-5-7-23-8-6-22)10-13-9-14-3-1-2-4-16(14)24-12-13/h1-4,11,13H,5-10,12H2
• InChIKey: DYKLNQSKOXGSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoropyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-fluoropyrimidin-4-yl]morpholine
• 别名: 4-[2-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-fluoropyrimidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.155052
• LogD (pH = 7.4): 3.180796
• Log P: 3.1811347
• 摩尔折射率: 89.9058 cm^3
• 极化性: 33.454823 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.02
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3