N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 831366
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1c2c(CCO1)cccc2)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2OCCc3c2cccc3)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C24H31N3O4/c1-15(2)12-27-13-19(22(28)20(14-27)24(30)26-16(3)4)23(29)25-11-21-18-8-6-5-7-17(18)9-10-31-21/h5-8,13-16,21H,9-12H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: BFZDELNYWSFGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N5-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-isobutyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.838053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4595916
• LogD (pH = 7.4): 2.459592
• Log P: 2.459592
• 摩尔折射率: 120.045 cm^3
• 极化性: 45.77875 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: 1.35
• LOG S: -6.01
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5