4-{5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}morpholine

• ChemBase编号: 828428
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(nc(ncc1F)CC1Cc2c(OC1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C19H22FN3O3/c1-24-15-3-2-14-8-13(12-26-17(14)10-15)9-18-21-11-16(20)19(22-18)23-4-6-25-7-5-23/h2-3,10-11,13H,4-9,12H2,1H3
• InChIKey: GWFHCVXJISNFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9590037
• LogD (pH = 7.4): 2.9847124
• Log P: 2.9850504
• 摩尔折射率: 96.369 cm^3
• 极化性: 35.9977 Å^3
• 极化表面积: 56.71 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.06
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4