1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(3-methoxyphenyl)methyl]azepan-4-amine

• ChemBase编号: 489707
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C23H27FN4O/c1-16-21-14-18(24)8-9-22(21)27-23(26-16)28-11-4-6-19(10-12-28)25-15-17-5-3-7-20(13-17)29-2/h3,5,7-9,13-14,19,25H,4,6,10-12,15H2,1-2H3
• InChIKey: UNLMMOIXDRWPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(3-methoxyphenyl)methyl]azepan-4-amine
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(3-methoxyphenyl)methyl]azepan-4-amine
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(3-methoxybenzyl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0089365
• LogD (pH = 7.4): 1.9347187
• Log P: 4.213887
• 摩尔折射率: 113.8598 cm^3
• 极化性: 44.39892 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.54
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4