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

• ChemBase编号: 521797
• 分子式: C22H23F3N4
• 平均质量: 400.4400296
• 单一同位素质量: 400.18748142
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2c(c(F)ccc2)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H23F3N4/c1-14-18-12-16(23)7-8-20(18)28-22(27-14)29-10-3-5-17(9-11-29)26-13-15-4-2-6-19(24)21(15)25/h2,4,6-8,12,17,26H,3,5,9-11,13H2,1H3
• InChIKey: NOOBBUHPTOGWOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.624849
• LogD (pH = 7.4): 3.1192813
• Log P: 4.6569624
• 摩尔折射率: 107.8294 cm^3
• 极化性: 41.200073 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.27
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4