3-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 327841
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H19N3O3S/c23-18-17(20-15-5-1-2-6-16(15)21-18)19(24)22(10-13-7-9-26-12-13)11-14-4-3-8-25-14/h1-2,5-7,9,12,14H,3-4,8,10-11H2,(H,21,23)
• InChIKey: RCXLUYPBHACSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 3-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H-quinoxaline-2-carboxamide
• 别名: 3-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7524617
• LogD (pH = 7.4): 2.752359
• Log P: 2.752463
• 摩尔折射率: 102.3382 cm^3
• 极化性: 37.52897 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.34
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5