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

• ChemBase编号: 534743
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H23F3N4/c1-14-19-11-16(23)6-7-21(19)28-22(27-14)29-9-2-3-18(8-10-29)26-13-15-4-5-17(24)12-20(15)25/h4-7,11-12,18,26H,2-3,8-10,13H2,1H3
• InChIKey: NEEIPODPMUNQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• IUPAC传统名: N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• 别名: N-(2,4-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): 1.6052265
• LogD (pH = 7.4): 3.069695
• Log P: 4.6569624
• 摩尔折射率: 107.8294 cm^3
• 极化性: 41.202225 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: 4.87
• LOG S: -6.31
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4