N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 785454
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1c(F)cccc1)CCOC)cc2
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c1-23-13-22-18-11-14(7-8-16(18)20(23)26)19(25)24(9-10-27-2)12-15-5-3-4-6-17(15)21/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: YXCDSZUEZRAGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0662694
• LogD (pH = 7.4): 2.0666056
• Log P: 2.0666099
• 摩尔折射率: 102.5404 cm^3
• 极化性: 37.01144 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6