N3-cyclooctyl-N5-[(2-methoxyphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 648671
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1c(OC)cccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COc1ccccc1CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H37N3O5/c1-35-25-14-8-7-10-20(25)16-29-27(33)23-18-31(17-22-13-9-15-36-22)19-24(26(23)32)28(34)30-21-11-5-3-2-4-6-12-21/h7-8,10,14,18-19,21-22H,2-6,9,11-13,15-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: HXZCUNBYFMYXCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674662
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3385508
• LogD (pH = 7.4): 3.3385513
• Log P: 3.3385515
• 摩尔折射率: 138.0442 cm^3
• 极化性: 53.17966 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -6.89
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7