4-ethyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine

• ChemBase编号: 602112
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: O1c2c(CC(C1)Cc1nc(nc(c1)CC)C)cccc2OC
• Canonical SMILES: CCc1cc(CC2COc3c(C2)cccc3OC)nc(n1)C
• InChI: InChI=1S/C18H22N2O2/c1-4-15-10-16(20-12(2)19-15)9-13-8-14-6-5-7-17(21-3)18(14)22-11-13/h5-7,10,13H,4,8-9,11H2,1-3H3
• InChIKey: NOSMCKUJPVPJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine
• IUPAC传统名: 4-ethyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methylpyrimidine
• 别名: 4-ethyl-6-[(8-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): 3.3397
• LogD (pH = 7.4): 3.3521564
• Log P: 3.3523176
• 摩尔折射率: 86.1459 cm^3
• 极化性: 33.17894 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: 3.32
• LOG S: -4.21
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4