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

• ChemBase编号: 713416
• 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)NCc1cc(OC)ccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H37N3O5/c1-35-22-12-7-9-20(15-22)16-29-27(33)24-18-31(17-23-13-8-14-36-23)19-25(26(24)32)28(34)30-21-10-5-3-2-4-6-11-21/h7,9,12,15,18-19,21,23H,2-6,8,10-11,13-14,16-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: HRCFAWNBEBKGOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.726644
• 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: 53.17945 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: -6.76
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7