5-(azepane-1-carbonyl)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 663459
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1nc2c(s1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2nc3c(s2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H30N4O3S/c1-17(2)14-28-15-18(23(30)19(16-28)25(32)29-11-7-3-4-8-12-29)24(31)26-13-22-27-20-9-5-6-10-21(20)33-22/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,26,31)
• InChIKey: GUNBTSJHGLLAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(1,3-benzothiazol-2-ylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.195819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.36548
• LogD (pH = 7.4): 3.365531
• Log P: 3.3655322
• 摩尔折射率: 128.8917 cm^3
• 极化性: 50.45836 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.98
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5