6-(azepan-1-ylmethyl)-N-(9H-fluoren-9-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 574414
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCCCC1)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCCCC1)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H27N3O2/c30-25-23(14-13-18(27-25)17-29-15-7-1-2-8-16-29)26(31)28-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h3-6,9-14,24H,1-2,7-8,15-17H2,(H,27,30)(H,28,31)
• InChIKey: BGELZWHLLPQTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-ylmethyl)-N-(9H-fluoren-9-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-(azepan-1-ylmethyl)-N-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-(1-azepanylmethyl)-N-9H-fluoren-9-yl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.186029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5282807
• LogD (pH = 7.4): 2.285661
• Log P: 3.2240152
• 摩尔折射率: 124.6447 cm^3
• 极化性: 48.361767 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.69
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4