5-ethyl-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine

• ChemBase编号: 682736
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(c(cnc1C)CC)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCc1cnc(nc1CC1COc2c(C1)ccc(c2)OC)C
• InChI: InChI=1S/C18H22N2O2/c1-4-14-10-19-12(2)20-17(14)8-13-7-15-5-6-16(21-3)9-18(15)22-11-13/h5-6,9-10,13H,4,7-8,11H2,1-3H3
• InChIKey: JYXIEAVOAITGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine
• 别名: 5-ethyl-4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4210706
• LogD (pH = 7.4): 3.4226458
• Log P: 3.422666
• 摩尔折射率: 86.5697 cm^3
• 极化性: 33.177944 Å^3
• 极化表面积: 44.24 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.19
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4