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

• ChemBase编号: 679102
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-13-14(2)21-17-12-15(4-5-16(17)20-13)22-18(24)19-6-3-7-23-8-10-25-11-9-23/h4-5,12H,3,6-11H2,1-2H3,(H2,19,22,24)
• InChIKey: BRDBAFARJBIOMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92757744
• LogD (pH = 7.4): 0.41354486
• Log P: 0.54976344
• 摩尔折射率: 97.0288 cm^3
• 极化性: 38.132557 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5