N3-cyclooctyl-N5-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 760352
• 分子式: C26H34FN3O4
• 平均质量: 471.5642632
• 单一同位素质量: 471.2533348
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: COCCn1cc(C(=O)NC(c2ccc(cc2)F)C)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H34FN3O4/c1-18(19-10-12-20(27)13-11-19)28-25(32)22-16-30(14-15-34-2)17-23(24(22)31)26(33)29-21-8-6-4-3-5-7-9-21/h10-13,16-18,21H,3-9,14-15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: XPIMLTSZDTYCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-[1-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.415811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5899346
• LogD (pH = 7.4): 3.5899348
• Log P: 3.589935
• 摩尔折射率: 129.005 cm^3
• 极化性: 49.223263 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -7.13
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7