N-(3,4-dimethylphenyl)-2-{[3-(pyridin-4-yl)propyl]amino}acetamide

• ChemBase编号: 771749
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(Nc1cc(c(cc1)C)C)CNCCCc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CNCCCc1ccncc1
• InChI: InChI=1S/C18H23N3O/c1-14-5-6-17(12-15(14)2)21-18(22)13-20-9-3-4-16-7-10-19-11-8-16/h5-8,10-12,20H,3-4,9,13H2,1-2H3,(H,21,22)
• InChIKey: KUHKKCGNDKEQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-{[3-(pyridin-4-yl)propyl]amino}acetamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-2-{[3-(pyridin-4-yl)propyl]amino}acetamide
• 别名: N-(3,4-dimethylphenyl)-2-[(3-pyridin-4-ylpropyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.82744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28271297
• LogD (pH = 7.4): 1.6302187
• Log P: 2.98628
• 摩尔折射率: 90.9494 cm^3
• 极化性: 34.417046 Å^3
• 极化表面积: 54.02 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: 2.52
• LOG S: -2.22
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7