6-(1,4-oxazepan-4-ylmethyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 618254
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCOCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCOCCC1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4O3/c27-21(24-14-16-12-17-4-1-2-5-20(17)23-13-16)19-7-6-18(25-22(19)28)15-26-8-3-10-29-11-9-26/h1-2,4-7,12-13H,3,8-11,14-15H2,(H,24,27)(H,25,28)
• InChIKey: CAPIWXJYKJTNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,4-oxazepan-4-ylmethyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-(1,4-oxazepan-4-ylmethyl)-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-(1,4-oxazepan-4-ylmethyl)-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.168095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1178747
• LogD (pH = 7.4): 0.3926703
• Log P: 0.6083348
• 摩尔折射率: 112.4019 cm^3
• 极化性: 43.57418 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.64
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5