N5-cyclooctyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 339486
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC=C
• InChI: InChI=1S/C27H34N4O3/c1-3-16-31(17-4-2)27(34)24-20-30(18-22-14-10-11-15-28-22)19-23(25(24)32)26(33)29-21-12-8-6-5-7-9-13-21/h3-4,10-11,14-15,19-21H,1-2,5-9,12-13,16-18H2,(H,29,33)
• InChIKey: UFWVEBJLUHNINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-cyclooctyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-cyclooctyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N,N-diallyl-N'-cyclooctyl-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.195835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6102188
• LogD (pH = 7.4): 3.6273851
• Log P: 3.6276088
• 摩尔折射率: 133.8693 cm^3
• 极化性: 51.14412 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9
• 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: -6.08
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9