3-[2-(dimethylamino)ethyl]-7-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase编号: 615963
• 分子式: C12H14FN3O
• 平均质量: 235.2574632
• 单一同位素质量: 235.1120903
• SMILES: c1(=O)c2c(ncn1CCN(C)C)cc(cc2)F
• Canonical SMILES: CN(CCn1cnc2c(c1=O)ccc(c2)F)C
• InChI: InChI=1S/C12H14FN3O/c1-15(2)5-6-16-8-14-11-7-9(13)3-4-10(11)12(16)17/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: NIIQNUNZOHQMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-7-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-7-fluoroquinazolin-4-one
• 别名: 3-[2-(dimethylamino)ethyl]-7-fluoroquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6294701
• LogD (pH = 7.4): 0.14090417
• Log P: 1.1097643
• 摩尔折射率: 66.0316 cm^3
• 极化性: 23.562304 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3