5-(azepane-1-carbonyl)-N-(1-benzothiophen-2-ylmethyl)-1-(butan-2-yl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 720757
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1sc2c(c1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2cc3c(s2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H31N3O3S/c1-3-18(2)29-16-21(24(30)22(17-29)26(32)28-12-8-4-5-9-13-28)25(31)27-15-20-14-19-10-6-7-11-23(19)33-20/h6-7,10-11,14,16-18H,3-5,8-9,12-13,15H2,1-2H3,(H,27,31)
• InChIKey: QXGQPLQKQNGMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-(1-benzothiophen-2-ylmethyl)-1-(butan-2-yl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-(1-benzothiophen-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(1-benzothien-2-ylmethyl)-1-sec-butyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 131.5654 cm^3
• 极化性: 51.322865 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.237645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2122054
• LogD (pH = 7.4): 4.2122064
• Log P: 4.2122064

Provided by Chembridge

• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.75