N-(2,3-dihydro-1H-inden-2-yl)-4-(hydroxymethyl)pyridine-2-carboxamide

• ChemBase编号: 861082
• 分子式: C16H16N2O2
• 平均质量: 268.31044
• 单一同位素质量: 268.12117776
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)c1nccc(c1)CO
• Canonical SMILES: OCc1ccnc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H16N2O2/c19-10-11-5-6-17-15(7-11)16(20)18-14-8-12-3-1-2-4-13(12)9-14/h1-7,14,19H,8-10H2,(H,18,20)
• InChIKey: DSWYMHHDGJMPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-4-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-4-(hydroxymethyl)pyridine-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-4-(hydroxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.279292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5611666
• LogD (pH = 7.4): 1.56118
• Log P: 1.5611802
• 摩尔折射率: 76.6675 cm^3
• 极化性: 29.108025 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.93
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3