7-methoxy-2-[4-(3-methoxypropyl)piperazin-1-yl]-4-methylquinazoline

• ChemBase编号: 543479
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C18H26N4O2/c1-14-16-6-5-15(24-3)13-17(16)20-18(19-14)22-10-8-21(9-11-22)7-4-12-23-2/h5-6,13H,4,7-12H2,1-3H3
• InChIKey: AADAEQARIFKIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2-[4-(3-methoxypropyl)piperazin-1-yl]-4-methylquinazoline
• IUPAC传统名: 7-methoxy-2-[4-(3-methoxypropyl)piperazin-1-yl]-4-methylquinazoline
• 别名: 7-methoxy-2-[4-(3-methoxypropyl)piperazin-1-yl]-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.34776846
• LogD (pH = 7.4): 1.4194123
• Log P: 2.045695
• 摩尔折射率: 96.1888 cm^3
• 极化性: 37.688587 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.4
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6