3-[2-(dimethylamino)ethyl]-8-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 784893
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(=O)c2c(ncn1CCN(C)C)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ncn(c2=O)CCN(C)C
• InChI: InChI=1S/C13H17N3O2/c1-15(2)7-8-16-9-14-12-10(13(16)17)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3
• InChIKey: XRTCIEZBNVCUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-methoxyquinazolin-4-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9297682
• LogD (pH = 7.4): -0.15946808
• Log P: 0.80939114
• 摩尔折射率: 72.2784 cm^3
• 极化性: 26.397253 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4