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

• ChemBase编号: 589225
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCC=C)C(=O)NC1CCCCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C23H33N3O4/c1-2-12-24-22(28)19-15-26(14-18-11-8-13-30-18)16-20(21(19)27)23(29)25-17-9-6-4-3-5-7-10-17/h2,15-18H,1,3-14H2,(H,24,28)(H,25,29)
• InChIKey: NOURTUCSCYVPIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.892969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5029988
• LogD (pH = 7.4): 2.5029993
• Log P: 2.5029993
• 摩尔折射率: 116.1311 cm^3
• 极化性: 44.514378 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -5.71
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7