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

• ChemBase编号: 668158
• 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)C(C)C)C(=O)NCC(C)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCC1OCCc2c1cccc2)C(C)C)C
• InChI: InChI=1S/C24H31N3O4/c1-15(2)11-25-23(29)19-13-27(16(3)4)14-20(22(19)28)24(30)26-12-21-18-8-6-5-7-17(18)9-10-31-21/h5-8,13-16,21H,9-12H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: IQVWBUJKSDHMDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89134
• 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: -6.31
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5