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

• ChemBase编号: 843102
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: O1c2c(CC(C1)Cc1cc(ncn1)OC)cccc2OC
• Canonical SMILES: COc1ncnc(c1)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H18N2O3/c1-19-14-5-3-4-12-6-11(9-21-16(12)14)7-13-8-15(20-2)18-10-17-13/h3-5,8,10-11H,6-7,9H2,1-2H3
• InChIKey: LEJDBNVODPVRMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.469127
• LogD (pH = 7.4): 2.47285
• Log P: 2.4728978
• 摩尔折射率: 79.0798 cm^3
• 极化性: 30.33868 Å^3
• 极化表面积: 53.47 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: 2.87
• LOG S: -3.74
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4