4-{5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}morpholine

• ChemBase编号: 675063
• 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)c(OC)ccc2)N1CCOCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C19H22FN3O3/c1-24-16-4-2-3-14-9-13(12-26-18(14)16)10-17-21-11-15(20)19(22-17)23-5-7-25-8-6-23/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: OCRIVQHWTOXYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{5-fluoro-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[(8-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: 35.99978 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: 2.65
• LOG S: -4.08
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4