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

• ChemBase编号: 603955
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2)C(C)C)C
• InChI: InChI=1S/C22H27N3O5/c1-13(2)8-23-21(27)16-10-25(14(3)4)11-17(20(16)26)22(28)24-9-15-5-6-18-19(7-15)30-12-29-18/h5-7,10-11,13-14H,8-9,12H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: GGRLWLLQJPXWAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.677415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.030145
• LogD (pH = 7.4): 2.0301454
• Log P: 2.0301454
• 摩尔折射率: 111.7886 cm^3
• 极化性: 42.863235 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -5.18
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5