N3-(2-methylpropyl)-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 669902
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CC(n1cc(C(=O)NCC2(CCOCC2)c2ccccc2)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C26H35N3O4/c1-18(2)14-27-24(31)21-15-29(19(3)4)16-22(23(21)30)25(32)28-17-26(10-12-33-13-11-26)20-8-6-5-7-9-20/h5-9,15-16,18-19H,10-14,17H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: CNORBESVNPRFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2-methylpropyl)-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-isopropyl-N3-(2-methylpropyl)-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-isobutyl-1-isopropyl-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: 15.024232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.61603
• LogD (pH = 7.4): 2.6160305
• Log P: 2.6160305
• 摩尔折射率: 129.1957 cm^3
• 极化性: 49.539413 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -5.69
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6