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

• ChemBase编号: 861951
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)Cc1ccco1
• InChI: InChI=1S/C27H32N4O4/c1-30(17-22-13-9-15-35-22)27(34)24-19-31(16-21-12-7-8-14-28-21)18-23(25(24)32)26(33)29-20-10-5-3-2-4-6-11-20/h7-9,12-15,18-20H,2-6,10-11,16-17H2,1H3,(H,29,33)
• InChIKey: MFZUSFOUCCTLQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.732734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9324396
• LogD (pH = 7.4): 2.9496052
• Log P: 2.9498289
• 摩尔折射率: 132.5474 cm^3
• 极化性: 50.731174 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -6.0
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 7