N-(4-fluoro-2-methylphenyl)-2-{[1-(4-oxo-3,4-dihydroquinazolin-3-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 761980
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCC(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C20H21FN4O2/c1-13-9-15(21)7-8-17(13)24-19(26)10-22-14(2)11-25-12-23-18-6-4-3-5-16(18)20(25)27/h3-9,12,14,22H,10-11H2,1-2H3,(H,24,26)
• InChIKey: RJEGCTNGKHRGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-{[1-(4-oxo-3,4-dihydroquinazolin-3-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-{[1-(4-oxoquinazolin-3-yl)propan-2-yl]amino}acetamide
• 别名: N-(4-fluoro-2-methylphenyl)-2-{[1-methyl-2-(4-oxoquinazolin-3(4H)-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.864763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2185508
• LogD (pH = 7.4): 1.9452224
• Log P: 2.568998
• 摩尔折射率: 104.5588 cm^3
• 极化性: 37.948036 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: 2.15
• LOG S: -3.72
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6