1-cyclohexyl-N3-methyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 640620
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCC1(CCOCC1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C26H33N3O4/c1-27-24(31)21-16-29(20-10-6-3-7-11-20)17-22(23(21)30)25(32)28-18-26(12-14-33-15-13-26)19-8-4-2-5-9-19/h2,4-5,8-9,16-17,20H,3,6-7,10-15,18H2,1H3,(H,27,31)(H,28,32)
• InChIKey: IUBBTZBCKIRCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-methyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-methyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-methyl-4-oxo-N'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.022618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3976145
• LogD (pH = 7.4): 2.397615
• Log P: 2.397615
• 摩尔折射率: 127.2983 cm^3
• 极化性: 48.814114 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: 1.17
• LOG S: -6.32
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6