{7-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 686203
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(N3CCN(CC3)C)ncnc2ccc(c1)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc2c(c1)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C22H25N5O/c1-26-7-9-27(10-8-26)22-19-12-15(5-6-20(19)24-14-25-22)18-4-2-3-16-11-17(13-23)28-21(16)18/h2-6,12,14,17H,7-11,13,23H2,1H3
• InChIKey: TVIWYGCVFXGZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.304859
• LogD (pH = 7.4): 0.48119423
• Log P: 2.7669094
• 摩尔折射率: 112.1217 cm^3
• 极化性: 45.136368 Å^3
• 极化表面积: 67.51 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.33
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3