N5-cyclooctyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 846919
• 分子式: C24H33N3O4S
• 平均质量: 459.60152
• 单一同位素质量: 459.21917755
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N(Cc1sccc1)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C24H33N3O4S/c1-26(15-19-11-8-14-32-19)24(30)21-17-27(12-13-31-2)16-20(22(21)28)23(29)25-18-9-6-4-3-5-7-10-18/h8,11,14,16-18H,3-7,9-10,12-13,15H2,1-2H3,(H,25,29)
• InChIKey: BQMRUZJKGHMYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclooctyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclooctyl-1-(2-methoxyethyl)-N3-methyl-4-oxo-N3-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N'-cyclooctyl-1-(2-methoxyethyl)-N-methyl-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.108306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.167215
• LogD (pH = 7.4): 3.1672156
• Log P: 3.1672156
• 摩尔折射率: 126.1564 cm^3
• 极化性: 48.220196 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.2
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7