N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 842785
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(NC)cccc1)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccccc1NC)Cc1ccccn1)CO
• InChI: InChI=1S/C18H23N3O2/c1-3-15(13-22)21(12-14-8-6-7-11-20-14)18(23)16-9-4-5-10-17(16)19-2/h4-11,15,19,22H,3,12-13H2,1-2H3
• InChIKey: AZJULHRVDZJACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2128956
• LogD (pH = 7.4): 2.2310479
• Log P: 2.2312844
• 摩尔折射率: 92.2922 cm^3
• 极化性: 34.66087 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.66
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7