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

• ChemBase编号: 863559
• 分子式: C16H15ClN2O4
• 平均质量: 334.7543
• 单一同位素质量: 334.07203465
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H15ClN2O4/c17-10-7-12(16(21)19-8-10)15(20)18-6-5-11-9-22-13-3-1-2-4-14(13)23-11/h1-4,7-8,11H,5-6,9H2,(H,18,20)(H,19,21)
• InChIKey: WDMRCLNSYCTUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.238242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9639447
• LogD (pH = 7.4): 0.95847565
• Log P: 0.96401507
• 摩尔折射率: 85.1367 cm^3
• 极化性: 32.489906 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: 0.35
• LOG S: -3.25
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4