6-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 620680
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CC(OCC1)CCCC(C)C)cc2
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)4-3-5-14-11-22(8-9-26-14)19(25)13-6-7-15-16(10-13)21-18(24)17(23)20-15/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: GEQBNSJFUQVKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[2-(4-methylpentyl)morpholine-4-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.029508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2709086
• LogD (pH = 7.4): 2.2699537
• Log P: 2.270921
• 摩尔折射率: 100.1759 cm^3
• 极化性: 36.931835 Å^3
• 极化表面积: 87.74 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: 1.19
• LOG S: -2.84
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5