2-({6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-yl}amino)ethan-1-ol

• ChemBase编号: 712833
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(ncnc1ccc(c2)CC1Cc2c(OC1)cc(cc2)OC)NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C21H23N3O3/c1-26-17-4-3-16-9-15(12-27-20(16)11-17)8-14-2-5-19-18(10-14)21(22-6-7-25)24-13-23-19/h2-5,10-11,13,15,25H,6-9,12H2,1H3,(H,22,23,24)
• InChIKey: LPJKLOXKKJKMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-yl}amino)ethanol
• 别名: 2-({6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]quinazolin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8054137
• LogD (pH = 7.4): 2.913089
• Log P: 2.9146564
• 摩尔折射率: 105.6047 cm^3
• 极化性: 40.75664 Å^3
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.72
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 6