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

• ChemBase编号: 564231
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C23H35N3O4/c1-16(2)24-22(28)19-14-26(13-18-11-8-12-30-18)15-20(21(19)27)23(29)25-17-9-6-4-3-5-7-10-17/h14-18H,3-13H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: IYDNFKHVHLZNBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.948664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.545132
• LogD (pH = 7.4): 2.5451326
• Log P: 2.5451326
• 摩尔折射率: 116.1358 cm^3
• 极化性: 44.75899 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.82
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5