6-(2,3-dimethoxy-5-methylphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 354918
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: COc1c(OC)cc(cc1c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C23H25N3O3/c1-16-13-19(22(29-3)21(14-16)28-2)20-10-9-17(15-26-20)23(27)25-12-6-8-18-7-4-5-11-24-18/h4-5,7,9-11,13-15H,6,8,12H2,1-3H3,(H,25,27)
• InChIKey: YALQIBTYAIVORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dimethoxy-5-methylphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dimethoxy-5-methylphenyl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(2,3-dimethoxy-5-methylphenyl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.863103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1274085
• LogD (pH = 7.4): 3.1743557
• Log P: 3.174991
• 摩尔折射率: 111.9959 cm^3
• 极化性: 44.243652 Å^3
• 极化表面积: 73.34 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: 2.72
• LOG S: -3.08
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 8