7-chloro-2-{[4-(4-methylphenyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline

• ChemBase编号: 339287
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: c1(c2c(nc(n1)CN1CCN(c3ccc(cc3)C)CC1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)Cc1nc2cc(Cl)ccc2c(n1)N1CCOCC1
• InChI: InChI=1S/C24H28ClN5O/c1-18-2-5-20(6-3-18)29-10-8-28(9-11-29)17-23-26-22-16-19(25)4-7-21(22)24(27-23)30-12-14-31-15-13-30/h2-7,16H,8-15,17H2,1H3
• InChIKey: GLTFMQOPADNBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[4-(4-methylphenyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline
• IUPAC传统名: 7-chloro-2-{[4-(4-methylphenyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)quinazoline
• 别名: 7-chloro-2-{[4-(4-methylphenyl)-1-piperazinyl]methyl}-4-(4-morpholinyl)quinazoline

理论计算性质

Provided by Chembridge

• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.66

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8284407
• LogD (pH = 7.4): 5.2477565
• Log P: 5.2568583
• 摩尔折射率: 127.0651 cm^3
• 极化性: 48.888626 Å^3
• 极化表面积: 44.73 Å^2