6,7-dimethoxy-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-amine

• ChemBase编号: 725174
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c12c(nc(nc1cc(c(c2)OC)OC)CC1Cc2c(OC1)cc(cc2)OC)N
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nc(N)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23N3O4/c1-25-14-5-4-13-6-12(11-28-17(13)8-14)7-20-23-16-10-19(27-3)18(26-2)9-15(16)21(22)24-20/h4-5,8-10,12H,6-7,11H2,1-3H3,(H2,22,23,24)
• InChIKey: MMSMAQISJMQBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 6,7-dimethoxy-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinazolin-4-amine
• 别名: 6,7-dimethoxy-2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2846558
• LogD (pH = 7.4): 3.1091795
• Log P: 3.143369
• 摩尔折射率: 106.3545 cm^3
• 极化性: 41.48479 Å^3
• 极化表面积: 88.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.58
• 极化表面积: 88.72 Å^2
• 可自由旋转的化学键: 5