2-(benzyloxy)-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 318634
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N(C(=O)COCc1ccccc1)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)COCc1ccccc1)Cc1ccccn1)CO
• InChI: InChI=1S/C19H24N2O3/c1-2-18(13-22)21(12-17-10-6-7-11-20-17)19(23)15-24-14-16-8-4-3-5-9-16/h3-11,18,22H,2,12-15H2,1H3
• InChIKey: CXOAQRVHUMXWFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7870128
• LogD (pH = 7.4): 1.804456
• Log P: 1.8046833
• 摩尔折射率: 92.4939 cm^3
• 极化性: 36.268044 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9