4-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 441821
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H19N3O2S/c1-22-15-8-4-3-7-14(15)21-17(19(22)24)18(23)20-10-12-11-25-16-9-5-2-6-13(12)16/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,23)
• InChIKey: OHEHDFZJWZKARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 4-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)quinoxaline-2-carboxamide
• 别名: 4-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.742212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5589576
• LogD (pH = 7.4): 3.558956
• Log P: 3.5589576
• 摩尔折射率: 99.723 cm^3
• 极化性: 36.650272 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.38
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3