N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[3-(propan-2-yloxy)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 744153
• 分子式: C26H41N3O5
• 平均质量: 475.62084
• 单一同位素质量: 475.30462143
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCCOC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(OCCCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C26H41N3O5/c1-19(2)33-15-9-13-27-25(31)22-17-29(16-21-12-8-14-34-21)18-23(24(22)30)26(32)28-20-10-6-4-3-5-7-11-20/h17-21H,3-16H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: BWIWJJGOVOABOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5581162
• LogD (pH = 7.4): 2.5581167
• Log P: 2.5581167
• 摩尔折射率: 132.0447 cm^3
• 极化性: 50.981926 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -6.59
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 9