2-ethoxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 451197
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(c1c(nccc1)OCC)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCOc1ncccc1C(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C18H23N3O3/c1-3-15(13-22)21(12-14-8-5-6-10-19-14)18(23)16-9-7-11-20-17(16)24-4-2/h5-11,15,22H,3-4,12-13H2,1-2H3
• InChIKey: HKGLTKQOUPJFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethoxy-N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.093663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6667101
• LogD (pH = 7.4): 1.6842
• Log P: 1.684428
• 摩尔折射率: 91.4668 cm^3
• 极化性: 35.157547 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.91
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8