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

• ChemBase编号: 584391
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(nc(cc(n1)OC)OC)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cc(OC)nc(n1)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C17H20N2O4/c1-20-13-6-4-5-12-7-11(10-23-17(12)13)8-14-18-15(21-2)9-16(19-14)22-3/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: HCIUWHAHHXJCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• 别名: 4,6-dimethoxy-2-[(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): 3.158998
• LogD (pH = 7.4): 3.16243
• Log P: 3.162474
• 摩尔折射率: 85.8894 cm^3
• 极化性: 32.87659 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: 3.5
• LOG S: -4.5
• 极化表面积: 62.7 Å^2
• 可自由旋转的化学键: 5