4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(propan-2-yl)pyrimidine

• ChemBase编号: 714877
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c(C(C)C)cncn1)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ncncc1C(C)C
• InChI: InChI=1S/C18H22N2O2/c1-12(2)16-9-19-11-20-17(16)7-13-6-14-4-5-15(21-3)8-18(14)22-10-13/h4-5,8-9,11-13H,6-7,10H2,1-3H3
• InChIKey: JPZTZBAWMUJPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-isopropyl-4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine
• 别名: 5-isopropyl-4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2809608
• LogD (pH = 7.4): 3.2811186
• Log P: 3.2811208
• 摩尔折射率: 86.4939 cm^3
• 极化性: 33.2544 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: 3.36
• LOG S: -4.25
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4