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

• ChemBase编号: 639419
• 分子式: C17H16N2O2S
• 平均质量: 312.38614
• 单一同位素质量: 312.09324876
• SMILES: c12c(ncnc1CC1Cc3c(OC1)cc(cc3)OC)scc2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ncnc2c1ccs2
• InChI: InChI=1S/C17H16N2O2S/c1-20-13-3-2-12-6-11(9-21-16(12)8-13)7-15-14-4-5-22-17(14)19-10-18-15/h2-5,8,10-11H,6-7,9H2,1H3
• InChIKey: JXEGVZUCIPLUTB-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]thieno[2,3-d]pyrimidine
• IUPAC传统名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]thieno[2,3-d]pyrimidine
• 别名: 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2795625
• LogD (pH = 7.4): 3.279598
• Log P: 3.2795985
• 摩尔折射率: 85.5958 cm^3
• 极化性: 33.324028 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.43
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3