2-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline

• ChemBase编号: 373532
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(c2c(nc(n1)CN1CCN(C(=O)c3c(OC)cccc3)CC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1nc2ccc(cc2c(n1)N1CCSCC1)C
• InChI: InChI=1S/C26H31N5O2S/c1-19-7-8-22-21(17-19)25(30-13-15-34-16-14-30)28-24(27-22)18-29-9-11-31(12-10-29)26(32)20-5-3-4-6-23(20)33-2/h3-8,17H,9-16,18H2,1-2H3
• InChIKey: JJKXKMFDENLQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline
• IUPAC传统名: 2-{[4-(2-methoxybenzoyl)piperazin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline
• 别名: 2-{[4-(2-methoxybenzoyl)-1-piperazinyl]methyl}-6-methyl-4-(4-thiomorpholinyl)quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0913515
• LogD (pH = 7.4): 4.146424
• Log P: 4.147173
• 摩尔折射率: 139.4523 cm^3
• 极化性: 53.601105 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4