N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 440410
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NCCCSCc1occc1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NCCCSCc1ccco1
• InChI: InChI=1S/C18H19N3O3S/c1-21-15-8-3-2-7-14(15)20-16(18(21)23)17(22)19-9-5-11-25-12-13-6-4-10-24-13/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,19,22)
• InChIKey: BLQQZVYPODXJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-methyl-3-oxoquinoxaline-2-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.495579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0026195
• LogD (pH = 7.4): 2.0026193
• Log P: 2.0026195
• 摩尔折射率: 99.6283 cm^3
• 极化性: 36.983116 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 7