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

• ChemBase编号: 831964
• 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)NCCCC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C22H27N3O5/c1-4-5-8-23-21(27)16-11-25(14(2)3)12-17(20(16)26)22(28)24-10-15-6-7-18-19(9-15)30-13-29-18/h6-7,9,11-12,14H,4-5,8,10,13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: QNLCEHJXQRMNFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.109741
• LogD (pH = 7.4): 2.1097412
• Log P: 2.1097412
• 摩尔折射率: 111.918 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -5.5
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5