6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 539044
• 分子式: C29H27FN4O5
• 平均质量: 530.5468832
• 单一同位素质量: 530.1965482
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C29H27FN4O5/c1-38-22-11-9-20(10-12-22)15-32-16-23(39-19-21-6-2-3-7-25(21)30)17-33(18-27(32)35)28(36)24-14-31-26-8-4-5-13-34(26)29(24)37/h2-14,23H,15-19H2,1H3
• InChIKey: HCAJHDHQENJIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one
• 别名: 3-{[6-[(2-fluorobenzyl)oxy]-4-(4-methoxybenzyl)-3-oxo-1,4-diazepan-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 18.38847
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.159355
• LogD (pH = 7.4): 2.1593552
• Log P: 2.1593552
• 摩尔折射率: 142.9687 cm^3
• 极化性: 53.743866 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.13
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6