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

• ChemBase编号: 369473
• 分子式: C26H26FN3O4
• 平均质量: 463.5007432
• 单一同位素质量: 463.19073455
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C26H26FN3O4/c27-23-8-4-7-21(15-23)19-34-24-16-28(12-9-20-5-2-1-3-6-20)25(31)18-29(17-24)26(32)22-10-13-30(33)14-11-22/h1-8,10-11,13-15,24H,9,12,16-19H2
• InChIKey: WJPDIYLUMUPVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.432667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6333736
• LogD (pH = 7.4): 1.6333777
• Log P: 1.6333777
• 摩尔折射率: 126.7267 cm^3
• 极化性: 47.502884 Å^3
• 极化表面积: 76.79 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: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.23
• 极化表面积: 76.79 Å^2
• 可自由旋转的化学键: 7