2,2-dimethyl-N-(3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyridin-2-yl)propanamide

• ChemBase编号: 643082
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N(c1c(CN(CC#Cc2ccccc2)CCC)cccn1)C(=O)C(C)(C)C
• Canonical SMILES: CCCN(Cc1cccnc1NC(=O)C(C)(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-5-16-26(17-10-13-19-11-7-6-8-12-19)18-20-14-9-15-24-21(20)25-22(27)23(2,3)4/h6-9,11-12,14-15H,5,16-18H2,1-4H3,(H,24,25,27)
• InChIKey: JSHNXGLCWHYNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyridin-2-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyridin-2-yl)propanamide
• 别名: 2,2-dimethyl-N-(3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}pyridin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.850741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7797332
• LogD (pH = 7.4): 5.22249
• Log P: 5.406322
• 摩尔折射率: 110.8398 cm^3
• 极化性: 42.76817 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 9