6-{[benzyl(ethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 580400
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CC)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-2-29(17-19-9-4-3-5-10-19)18-21-15-16-23(25(30)27-21)26(31)28-24-14-8-12-20-11-6-7-13-22(20)24/h3-7,9-11,13,15-16,24H,2,8,12,14,17-18H2,1H3,(H,27,30)(H,28,31)
• InChIKey: PAMDDSIINGTGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(ethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[benzyl(ethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-{[benzyl(ethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.171436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2883512
• LogD (pH = 7.4): 3.0404937
• Log P: 3.6792948
• 摩尔折射率: 126.0837 cm^3
• 极化性: 47.640503 Å^3
• 极化表面积: 61.44 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: 3.41
• LOG S: -5.49
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6