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

• ChemBase编号: 588755
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: n1c(nc(cc1OC)CC1Cc2c(OC1)c(OC)ccc2)OC
• Canonical SMILES: COc1cc(nc(n1)OC)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C17H20N2O4/c1-20-14-6-4-5-12-7-11(10-23-16(12)14)8-13-9-15(21-2)19-17(18-13)22-3/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: UQSVOHMSEONLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• IUPAC传统名: 2,4-dimethoxy-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• 别名: 2,4-dimethoxy-6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9930627
• LogD (pH = 7.4): 2.9940007
• Log P: 2.9940126
• 摩尔折射率: 85.489 cm^3
• 极化性: 32.881245 Å^3
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.45
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 5