3-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 698328
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N(C(=O)c1cc2NC(=O)CNc2cc1)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C20H22N4O3/c25-19-11-22-17-4-3-15(10-18(17)23-19)20(26)24(13-16-2-1-9-27-16)12-14-5-7-21-8-6-14/h3-8,10,16,22H,1-2,9,11-13H2,(H,23,25)
• InChIKey: URNAVLHFLHPBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 3-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: 3-oxo-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.866232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49883708
• LogD (pH = 7.4): 0.6068245
• Log P: 0.60844547
• 摩尔折射率: 104.1379 cm^3
• 极化性: 38.17613 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.34
• LOG S: -1.59
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5