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

• ChemBase编号: 416523
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CNC2CCCN(CC2)c2nc(C)c3c(n2)ccc(c3)F)ccc1OC
• InChI: InChI=1S/C24H29FN4O2/c1-16-20-14-18(25)7-8-21(20)28-24(27-16)29-11-4-5-19(10-12-29)26-15-17-6-9-22(30-2)23(13-17)31-3/h6-9,13-14,19,26H,4-5,10-12,15H2,1-3H3
• InChIKey: LUKMYPKRXJHRHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.24
• LOG S: -5.57
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 120.323 cm^3
• 极化性: 46.912476 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8588343
• LogD (pH = 7.4): 1.8437988
• Log P: 4.056216