2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 547054
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C(=O)(NC(C)C)c1cc(c2cc3c(OCCO3)cc2)ncc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H18N2O3/c1-11(2)19-17(20)13-5-6-18-14(9-13)12-3-4-15-16(10-12)22-8-7-21-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)
• InChIKey: OAYDPRSQENGABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-isopropylpyridine-4-carboxamide
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.552279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1486669
• LogD (pH = 7.4): 2.1494706
• Log P: 2.149481
• 摩尔折射率: 82.7652 cm^3
• 极化性: 33.04076 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.91
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3