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

• ChemBase编号: 428689
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC2(CCOCC2)c2ccccc2)c(=O)c(c1)C(=O)NCC)C
• InChI: InChI=1S/C25H33N3O4/c1-4-18(3)28-15-20(23(30)26-5-2)22(29)21(16-28)24(31)27-17-25(11-13-32-14-12-25)19-9-7-6-8-10-19/h6-10,15-16,18H,4-5,11-14,17H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: YIYNNKIMFIKGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-ethyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: 1-sec-butyl-N-ethyl-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: 14.999689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2510571
• LogD (pH = 7.4): 2.2510576
• Log P: 2.2510576
• 摩尔折射率: 124.7241 cm^3
• 极化性: 47.69977 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: 1.03
• LOG S: -5.64
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6