N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(3-methoxyphenyl)propanamide

• ChemBase编号: 456193
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: c1(c2c(nc(n1)CNC(=O)CCc1cc(OC)ccc1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C27H27FN4O2/c1-18-7-5-11-22-26(18)31-24(32-27(22)30-16-20-9-3-4-12-23(20)28)17-29-25(33)14-13-19-8-6-10-21(15-19)34-2/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,33)(H,30,31,32)
• InChIKey: OTNCAHDUKMTDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(3-methoxyphenyl)propanamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3-(3-methoxyphenyl)propanamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.821852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.4850783
• LogD (pH = 7.4): 5.4962916
• Log P: 5.496438
• 摩尔折射率: 132.392 cm^3
• 极化性: 50.715714 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.8
• LOG S: -7.09
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8