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

• ChemBase编号: 447699
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C22H33N3O4/c1-2-23-21(27)18-14-25(13-17-11-8-12-29-17)15-19(20(18)26)22(28)24-16-9-6-4-3-5-7-10-16/h14-17H,2-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: QUFUXZIFVCSNID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.128557
• LogD (pH = 7.4): 2.1285574
• Log P: 2.1285574
• 摩尔折射率: 111.717 cm^3
• 极化性: 42.922386 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: 1.25
• LOG S: -5.54
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5