N-(1-benzothiophen-2-ylmethyl)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 705667
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(=C)C)CC)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cc2c(s1)cccc2)CC(=C)C
• InChI: InChI=1S/C22H25N3O2S/c1-4-25(13-15(2)3)14-17-9-10-19(22(27)24-17)21(26)23-12-18-11-16-7-5-6-8-20(16)28-18/h5-11H,2,4,12-14H2,1,3H3,(H,23,26)(H,24,27)
• InChIKey: RTZMDNWBGRTYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.173193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46359748
• LogD (pH = 7.4): 2.2283154
• Log P: 2.949104
• 摩尔折射率: 115.8582 cm^3
• 极化性: 44.772205 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -5.23
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7