N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 633867
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(cc(=O)[nH]c(c1)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H18N2O4/c1-11-8-12(9-16(20)19-11)17(21)18-7-6-13-10-22-14-4-2-3-5-15(14)23-13/h2-5,8-9,13H,6-7,10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: NMQYSZUSDCPGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.967001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50530005
• LogD (pH = 7.4): 0.5051979
• Log P: 0.50530213
• 摩尔折射率: 86.1645 cm^3
• 极化性: 32.440884 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.13
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4