5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 850850
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2nc3c([nH]2)cc(cc3)OC)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35N5O4/c1-4-18(2)32-16-20(25(33)21(17-32)27(35)31-13-7-5-6-8-14-31)26(34)28-12-11-24-29-22-10-9-19(36-3)15-23(22)30-24/h9-10,15-18H,4-8,11-14H2,1-3H3,(H,28,34)(H,29,30)
• InChIKey: RFLQMQACAMDCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.74455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2813914
• LogD (pH = 7.4): 2.6350963
• Log P: 2.642508
• 摩尔折射率: 137.8413 cm^3
• 极化性: 53.835762 Å^3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -6.43
• 极化表面积: 109.32 Å^2
• 可自由旋转的化学键: 6