4-[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 330845
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(N2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H27FN4O/c1-17-21-15-19(25)8-9-22(21)27-24(26-17)28-11-4-6-20(10-12-28)29-13-14-30-23-7-3-2-5-18(23)16-29/h2-3,5,7-9,15,20H,4,6,10-14,16H2,1H3
• InChIKey: LIPAJVMBFIUJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6106094
• LogD (pH = 7.4): 3.3767455
• Log P: 4.4254103
• 摩尔折射率: 117.1855 cm^3
• 极化性: 45.51042 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.36
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2