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

• ChemBase编号: 777447
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: [nH]1c(C(=O)NCCC2Oc3c(OC2)cccc3)cccc1=O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H16N2O4/c19-15-7-3-4-12(18-15)16(20)17-9-8-11-10-21-13-5-1-2-6-14(13)22-11/h1-7,11H,8-10H2,(H,17,20)(H,18,19)
• InChIKey: SJWZGFLPHFFXLJ-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-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5764265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49576923
• LogD (pH = 7.4): 0.49324825
• Log P: 0.49580204
• 摩尔折射率: 81.6515 cm^3
• 极化性: 30.606255 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: 0.16
• LOG S: -2.84
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4