1-(2,3-dimethylquinoxalin-6-yl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea

• ChemBase编号: 697682
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-12-13(2)21-16-9-14(3-4-15(16)20-12)22-19(25)23-17-10-27-11-18(17)24-5-7-26-8-6-24/h3-4,9,17-18H,5-8,10-11H2,1-2H3,(H2,22,23,25)/t17-,18-/m0/s1
• InChIKey: QTHRKFYRTQSGGT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.2331915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0015461578
• LogD (pH = 7.4): 0.38288274
• Log P: 0.39083737
• 摩尔折射率: 100.5783 cm^3
• 极化性: 39.943848 Å^3
• 极化表面积: 88.61 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 3