N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 630409
• 分子式: C24H35N3O4S
• 平均质量: 461.6174
• 单一同位素质量: 461.23482762
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)N1CCSCC1)NC1CCCCCCC1
• InChI: InChI=1S/C24H35N3O4S/c28-22-20(23(29)25-18-7-4-2-1-3-5-8-18)16-26(15-19-9-6-12-31-19)17-21(22)24(30)27-10-13-32-14-11-27/h16-19H,1-15H2,(H,25,29)
• InChIKey: AVLSDRXFNZPJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-5-(thiomorpholine-4-carbonyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-5-(4-thiomorpholinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.256849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3565836
• LogD (pH = 7.4): 2.3565843
• Log P: 2.3565843
• 摩尔折射率: 127.2252 cm^3
• 极化性: 48.94049 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.67
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5