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

• ChemBase编号: 418177
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1c(nccc1OC)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(n1)OC
• InChI: InChI=1S/C16H18N2O3/c1-19-13-4-3-12-7-11(10-21-14(12)9-13)8-15-17-6-5-16(18-15)20-2/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: YXQLQANUDIGUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• IUPAC传统名: 4-methoxy-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• 别名: 4-methoxy-2-[(7-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): 2.7241154
• LogD (pH = 7.4): 2.7320805
• Log P: 2.732183
• 摩尔折射率: 79.1127 cm^3
• 极化性: 30.338058 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: 2.84
• LOG S: -3.71
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4