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

• ChemBase编号: 641215
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1c(OCC)cccc1)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCOc1ccccc1C(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C19H24N2O3/c1-3-16(14-22)21(13-15-9-7-8-12-20-15)19(23)17-10-5-6-11-18(17)24-4-2/h5-12,16,22H,3-4,13-14H2,1-2H3
• InChIKey: NRDSGUBZTQZWHZ-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)benzamide
• IUPAC传统名: 2-ethoxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-ethoxy-N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.093664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2899835
• LogD (pH = 7.4): 2.3074157
• Log P: 2.307643
• 摩尔折射率: 93.3102 cm^3
• 极化性: 36.03994 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.37
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8