4-[4-benzyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 360757
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O4/c29-23-17-27(24(30)21-8-11-28(31)12-9-21)16-22(32-18-20-7-4-10-25-13-20)15-26(23)14-19-5-2-1-3-6-19/h1-13,22H,14-18H2
• InChIKey: PNPHHMFDPDUYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-benzyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[4-benzyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate
• 别名: 1-benzyl-4-(1-oxidoisonicotinoyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388613
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.075809434
• LogD (pH = 7.4): -0.016483262
• Log P: -0.01565786
• 摩尔折射率: 119.5984 cm^3
• 极化性: 45.089497 Å^3
• 极化表面积: 89.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.7
• 极化表面积: 89.68 Å^2
• 可自由旋转的化学键: 6