1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 395228
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H33N3O5/c1-3-5-20-24(25(30)26-8-4-9-27-10-12-31-13-11-27)21(29)14-18(2)28(20)16-19-6-7-22-23(15-19)33-17-32-22/h6-7,14-15H,3-5,8-13,16-17H2,1-2H3,(H,26,30)
• InChIKey: OBNXKUULKMPYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-2-propylpyridine-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-N-[3-(4-morpholinyl)propyl]-4-oxo-2-propyl-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.05279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3439122
• LogD (pH = 7.4): 2.2037299
• Log P: 2.239823
• 摩尔折射率: 128.806 cm^3
• 极化性: 48.647648 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.53
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7