{[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine

• ChemBase编号: 449015
• 分子式: C24H27ClN4O3
• 平均质量: 454.94918
• 单一同位素质量: 454.17716842
• SMILES: c1(c2c(nc(n1)CN(C(c1cc3c(OCCO3)cc1)C)C)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1nc2cc(Cl)ccc2c(n1)N1CCOCC1
• InChI: InChI=1S/C24H27ClN4O3/c1-16(17-3-6-21-22(13-17)32-12-11-31-21)28(2)15-23-26-20-14-18(25)4-5-19(20)24(27-23)29-7-9-30-10-8-29/h3-6,13-14,16H,7-12,15H2,1-2H3
• InChIKey: BWLRAQUQOSDHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine
• IUPAC传统名: {[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methylamine
• 别名: N-{[7-chloro-4-(4-morpholinyl)-2-quinazolinyl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.698708
• LogD (pH = 7.4): 4.47555
• Log P: 4.5040865
• 摩尔折射率: 125.4641 cm^3
• 极化性: 49.1714 Å^3
• 极化表面积: 59.95 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: 0
• Log P: 4.21
• LOG S: -3.92
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 5