6-(1,4-oxazepan-4-ylmethyl)-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 500872
• 分子式: C19H24N4O5S
• 平均质量: 420.48266
• 单一同位素质量: 420.14674089
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCOCC1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCOCCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H24N4O5S/c20-29(26,27)16-5-2-14(3-6-16)12-21-18(24)17-7-4-15(22-19(17)25)13-23-8-1-10-28-11-9-23/h2-7H,1,8-13H2,(H,21,24)(H,22,25)(H2,20,26,27)
• InChIKey: ISGMDCHGULELGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,4-oxazepan-4-ylmethyl)-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-(1,4-oxazepan-4-ylmethyl)-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-6-(1,4-oxazepan-4-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.891364
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6500907
• LogD (pH = 7.4): -1.1592699
• Log P: -0.9432891
• 摩尔折射率: 110.6385 cm^3
• 极化性: 42.302715 Å^3
• 极化表面积: 130.83 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: 3
• Log P: -1.07
• LOG S: -2.66
• 极化表面积: 134.59 Å^2
• 可自由旋转的化学键: 6