2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 365935
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H21FN4O2/c1-25(2)18(13-7-9-14(21)10-8-13)20(27)22-12-11-17-23-16-6-4-3-5-15(16)19(26)24-17/h3-10,18H,11-12H2,1-2H3,(H,22,27)(H,23,24,26)
• InChIKey: XDTWSAVLMCSTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.896833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34916604
• LogD (pH = 7.4): 1.7250582
• Log P: 1.8757998
• 摩尔折射率: 102.8961 cm^3
• 极化性: 38.02945 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6