3-{6-[(2-fluorophenyl)methoxy]-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 663545
• 分子式: C26H26FN3O5
• 平均质量: 479.5001432
• 单一同位素质量: 479.18564917
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C26H26FN3O5/c1-34-22-10-8-19(9-11-22)13-28-15-23(35-18-21-5-2-3-7-24(21)27)16-29(17-25(28)31)26(32)20-6-4-12-30(33)14-20/h2-12,14,23H,13,15-18H2,1H3
• InChIKey: DFQSWYKDEJNEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[(2-fluorophenyl)methoxy]-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{6-[(2-fluorophenyl)methoxy]-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-[(1-oxido-3-pyridinyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.377703
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1870426
• LogD (pH = 7.4): 1.1870452
• Log P: 1.1870452
• 摩尔折射率: 128.4349 cm^3
• 极化性: 48.20785 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.43
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 6