2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

• ChemBase编号: 584177
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C24H29FN4O/c1-16-12-20-18(3)26-24(27-22(20)13-17(16)2)29-9-5-8-28(10-11-29)15-19-6-7-21(25)23(14-19)30-4/h6-7,12-14H,5,8-11,15H2,1-4H3
• InChIKey: GQZBLWPMAMFVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• 别名: 2-[4-(4-fluoro-3-methoxybenzyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

理论计算性质

Provided by Chembridge

• Log P: 4.99
• LOG S: -5.65
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 120.0567 cm^3
• 极化性: 46.082363 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.753152
• LogD (pH = 7.4): 4.488518
• Log P: 4.9866886