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

• ChemBase编号: 390508
• 分子式: C26H35N3O4S
• 平均质量: 485.6388
• 单一同位素质量: 485.23482762
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)Cc1cccs1
• InChI: InChI=1S/C26H35N3O4S/c1-28(16-21-12-8-14-34-21)26(32)23-18-29(15-20-11-7-13-33-20)17-22(24(23)30)25(31)27-19-9-5-3-2-4-6-10-19/h8,12,14,17-20H,2-7,9-11,13,15-16H2,1H3,(H,27,31)
• InChIKey: HXTPKDRSKMAJRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6327796
• LogD (pH = 7.4): 3.63278
• Log P: 3.63278
• 摩尔折射率: 133.3676 cm^3
• 极化性: 51.17155 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -6.25
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7