8-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 613869
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(=O)c2c(ncn1CCN1CCN(CC1)C)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ncn(c2=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C16H22N4O2/c1-18-6-8-19(9-7-18)10-11-20-12-17-15-13(16(20)21)4-3-5-14(15)22-2/h3-5,12H,6-11H2,1-2H3
• InChIKey: YNGXMXLJMAYMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]quinazolin-4-one
• 别名: 8-methoxy-3-[2-(4-methylpiperazin-1-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 摩尔折射率: 88.3285 cm^3
• 极化性: 32.71787 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9811864
• LogD (pH = 7.4): -0.20692155
• Log P: 0.6565107

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.71