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

• ChemBase编号: 826654
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c1(c(=O)c(C(=O)N(Cc2nc3c(s2)cccc3)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N(Cc2nc3c(s2)cccc3)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H32N4O3S/c1-18(2)14-29-15-19(24(31)20(16-29)26(33)30-12-8-4-5-9-13-30)25(32)28(3)17-23-27-21-10-6-7-11-22(21)34-23/h6-7,10-11,15-16,18H,4-5,8-9,12-14,17H2,1-3H3
• InChIKey: IIYNCQLDQZNZTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5891566
• LogD (pH = 7.4): 3.5892076
• Log P: 3.5892084
• 摩尔折射率: 133.7884 cm^3
• 极化性: 52.298695 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 1.28
• LOG S: -5.36
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5