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

• ChemBase编号: 604587
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H35N3O4/c32-25-23(26(33)29-19-28(13-15-35-16-14-28)20-7-3-1-4-8-20)17-31(22-11-12-22)18-24(25)27(34)30-21-9-5-2-6-10-21/h1,3-4,7-8,17-18,21-22H,2,5-6,9-16,19H2,(H,29,33)(H,30,34)
• InChIKey: FRWSNCKDRAHXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-cyclopropyl-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: 14.85648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8631787
• LogD (pH = 7.4): 2.8631794
• Log P: 2.8631794
• 摩尔折射率: 134.5095 cm^3
• 极化性: 51.767754 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: 1.52
• LOG S: -6.58
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7