N-(1-benzothiophen-5-ylmethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 672507
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H18N2O2S/c1-11-8-12(2)20(3)18(22)16(11)17(21)19-10-13-4-5-15-14(9-13)6-7-23-15/h4-9H,10H2,1-3H3,(H,19,21)
• InChIKey: WZZWDJPRMJIXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.217101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2904463
• LogD (pH = 7.4): 2.2904463
• Log P: 2.2904465
• 摩尔折射率: 93.789 cm^3
• 极化性: 36.10694 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.91
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3